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ID: ALA1715007
Max Phase: Preclinical
Molecular Formula: C9H4ClN3S2
Molecular Weight: 253.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(/N=c2\ssnc2Cl)cc1
Standard InChI: InChI=1S/C9H4ClN3S2/c10-8-9(14-15-13-8)12-7-3-1-6(5-11)2-4-7/h1-4H/b12-9-
Standard InChI Key: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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BJ (6930 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PMM2 Tchem Phosphomannomutase 2 (229 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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|---|
VDR Tclin Vitamin D receptor (26531 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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|---|
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 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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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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ALDOA Fructose-bisphosphate aldolase A (247 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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vpr Aberrant vpr protein (14595 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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Feline immunodeficiency virus (139 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: 253.74 | Molecular Weight (Monoisotopic): 252.9535 | AlogP: 2.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Laitinen T, Meili T, Koyioni M, Koutentis PA, Poso A, Hofmann-Lehmann R, Asquith CRM.. (2022) Synthesis and evaluation of 1,2,3-dithiazole inhibitors of the nucleocapsid protein of feline immunodeficiency virus (FIV) as a model for HIV infection., 68 [PMID:35653871] [10.1016/j.bmc.2022.116834] |
Source
Source(2):