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ID: ALA1479010
Max Phase: Preclinical
Molecular Formula: C13H9ClN4S
Molecular Weight: 288.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1Nc1nnc(-c2ccncc2)s1
Standard InChI: InChI=1S/C13H9ClN4S/c14-10-3-1-2-4-11(10)16-13-18-17-12(19-13)9-5-7-15-8-6-9/h1-8H,(H,16,18)
Standard InChI Key: KYLJEAUZXBZHNF-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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BJ 6930 Activities
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|---|
Pyruvate kinase isozymes M1/M2 14841 Activities
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|---|
Niemann-Pick C1 protein 18985 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATPase family AAA domain-containing protein 5 122566 Activities
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|---|
HepG2 196354 Activities
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|---|
HEK293 82097 Activities
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|---|
Glucagon-like peptide 1 receptor 111429 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Werner syndrome ATP-dependent helicase 8824 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-468 9477 Activities
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|---|
T47D 39041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BT-549 31254 Activities
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|---|
Hs-578T 29457 Activities
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|---|
MDA-MB-231 73002 Activities
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|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
UO-31 46270 Activities
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|---|
TK-10 45540 Activities
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|---|
SN12C 47755 Activities
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RXF 393 41971 Activities
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|---|
CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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|---|
786-0 47912 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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|---|
OVCAR-5 45555 Activities
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|---|
OVCAR-4 44535 Activities
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|---|
OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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UACC-257 46019 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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LOX IMVI 44321 Activities
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|---|
U-251 51189 Activities
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|---|
SNB-75 44215 Activities
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SNB-19 46794 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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HCC 2998 41480 Activities
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|---|
COLO 205 50209 Activities
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|---|
NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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EKVX 44102 Activities
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A549 127892 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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|---|
CCRF-CEM 65223 Activities
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|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TAR DNA-binding protein 43 40113 Activities
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|---|
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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|---|
Alpha-synuclein 10960 Activities
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|---|
Parathyroid hormone receptor 47172 Activities
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LXR-beta 3841 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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|---|
Luciferase 1637 Activities
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|---|
Nuclear receptor ROR-gamma 89407 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Luciferin 4-monooxygenase 66902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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|---|
Plasmodium falciparum 966862 Activities
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|---|
INS1 2867 Activities
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|---|
Phosphoglycerate kinase, glycosomal 2184 Activities
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|---|
Aberrant vpr protein 14595 Activities
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|---|
Putative uncharacterized protein 6616 Activities
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Phosphoglycerate kinase 480 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 |
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Properties
| Molecular Weight: 288.76 | Molecular Weight (Monoisotopic): 288.0236 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 3.20 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -2.35 |
References
| 1. PubChem BioAssay data set, |
| 2. Feng L, Reynisdóttir I, Reynisson J.. (2012) The effect of PLC-γ2 inhibitors on the growth of human tumour cells., 54 [PMID:22698703] [10.1016/j.ejmech.2012.05.029] |
Source
Source(2):