| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1325945
Max Phase: Preclinical
Molecular Formula: C10H13N5O2
Molecular Weight: 235.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
Standard InChI: InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
Standard InChI Key: LKBYYUZEKINDPS-UHFFFAOYSA-N
Associated Targets(Human)
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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GALK1 Tbio Galactokinase (959 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HTT Tchem Huntingtin (19182 Activities)
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|---|
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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|---|
SMN1 Tchem Survival motor neuron protein (34246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BLM Tchem Bloom syndrome protein (4248 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLB Tchem DNA polymerase beta (23632 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATG4B Tchem Cysteine protease ATG4B (985 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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|---|
RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
OPRD1 Tclin Delta opioid receptor (15096 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
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|---|
OPRD1 Tclin Opioid receptors; mu & delta (1530 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLH Tchem DNA polymerase eta (21678 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
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|---|
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 (82097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PLA2G1B Tchem Phospholipase A2 group 1B (720 Activities)
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ABL1 Tclin Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 (230 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GMNN Tbio Geminin (128009 Activities)
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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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|---|
SNCA Tchem Alpha-synuclein (10960 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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PLCB3 Tbio Phospholipase C-beta-3 (157 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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PDIA6 Tchem Protein disulfide-isomerase A6 (26 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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POLI Tchem DNA polymerase iota (116820 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CASP9 Tchem Caspase-9 (154 Activities)
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MDA-MB-231 (73002 Activities)
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BT-474 (2113 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
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|---|
TGR Thioredoxin glutathione reductase (28579 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ncoa3 Nuclear receptor coactivator 3 (14 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Giardia (1682 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum (966862 Activities)
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|---|
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphoglycerate kinase, glycosomal (2184 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PGKC Phosphoglycerate kinase (480 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
REL1 RNA-editing ligase 1, mitochondrial (130 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
lpdC Dihydrolipoyl dehydrogenase (124 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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dlaT Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (54 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 235.25 | Molecular Weight (Monoisotopic): 235.1069 | AlogP: -0.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.67 | Molecular Species: | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.08 | CX LogD: 0.08 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.99 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Raoof A, Depledge P, Hamilton NM, Hamilton NS, Hitchin JR, Hopkins GV, Jordan AM, Maguire LA, McGonagle AE, Mould DP, Rushbrooke M, Small HF, Smith KM, Thomson GJ, Turlais F, Waddell ID, Waszkowycz B, Watson AJ, Ogilvie DJ.. (2013) Toxoflavins and deazaflavins as the first reported selective small molecule inhibitors of tyrosyl-DNA phosphodiesterase II., 56 (16): [PMID:23859074] [10.1021/jm400568p] |
| 4. Rana P, Naven R, Narayanan A, Will Y, Jones LH. (2013) Chemical motifs that redox cycle and their associated toxicity, 4 (8): [10.1039/C3MD00149K] |
| 5. (2015) Compounds and methods for treating tuberculosis infection, |
| 6. Li L, Wang L, You QD, Xu XL.. (2020) Heat Shock Protein 90 Inhibitors: An Update on Achievements, Challenges, and Future Directions., 63 (5): [PMID:31663736] [10.1021/acs.jmedchem.9b00940] |
| 7. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G.. (2017) An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds., 142 [PMID:28851503] [10.1016/j.ejmech.2017.08.009] |
Source
Source(3):