| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA533082
Max Phase: Preclinical
Molecular Formula: C19H21N3O
Molecular Weight: 307.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (3): TCMDC-125814 | GNF-Pf-2555 | TCMDC-125814
Synonyms from Alternative Forms(3):
Canonical SMILES: c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1
Standard InChI: InChI=1S/C19H21N3O/c1-2-4-16-14-19-17(13-15(16)3-1)18(5-6-20-19)21-7-8-22-9-11-23-12-10-22/h1-6,13-14H,7-12H2,(H,20,21)
Standard InChI Key: PLCWPZZXOZWYJR-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
Huh-7 (12904 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LMNA Tbio Prelamin-A/C (36751 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
microRNA 21 (64692 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 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 |
|---|
MITF Tchem Microphthalmia-associated transcription factor (3197 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM4A Tchem Lysine-specific demethylase 4A (52245 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 |
|---|
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A-375 (9258 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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|---|
HEK293 (82097 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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|---|
GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATXN2 Tbio Ataxin-2 (54410 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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SLC2A1 Tchem Glucose transporter (14755 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Cruzipain (33337 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium yoelii (6656 Activities)
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Giardia (1682 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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 |
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ht1 Hexose transporter 1 (14071 Activities)
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LmGT2 Glucose transporter (14035 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: 307.40 | Molecular Weight (Monoisotopic): 307.1685 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.98 | CX LogP: 2.39 | CX LogD: 1.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.49 |
References
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA.. (2008) In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen., 105 (26): [PMID:18579783] [10.1073/pnas.0802982105] |
| 3. PubChem BioAssay data set, |
| 4. Meister S, Plouffe DM, Kuhen KL, Bonamy GM, Wu T, Barnes SW, Bopp SE, Borboa R, Bright AT, Che J, Cohen S, Dharia NV, Gagaring K, Gettayacamin M, Gordon P, Groessl T, Kato N, Lee MC, McNamara CW, Fidock DA, Nagle A, Nam TG, Richmond W, Roland J, Rottmann M, Zhou B, Froissard P, Glynne RJ, Mazier D, Sattabongkot J, Schultz PG, Tuntland T, Walker JR, Zhou Y, Chatterjee A, Diagana TT, Winzeler EA.. (2011) Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery., 334 (6061): [PMID:22096101] [10.1126/science.1211936] |
| 5. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
Source
Source(4):