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ID: ALA1602759
Max Phase: Preclinical
Molecular Formula: C16H10N2O3S2
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
Standard InChI: InChI=1S/C16H10N2O3S2/c19-23(20)10-13(12-8-4-5-9-14(12)23)22-16-18-17-15(21-16)11-6-2-1-3-7-11/h1-10H
Standard InChI Key: RGXPNQXTNFLPRE-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SMN1 Tchem Survival motor neuron protein (34246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BJ (6930 Activities)
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|---|
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AGTR1 Tclin Type-1 angiotensin II receptor (5176 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 |
|---|
TP53 Tchem Cellular tumor antigen p53 (48468 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 |
|---|
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 |
|---|
GFER Tchem FAD-linked sulfhydryl oxidase ALR (1466 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
XBP1 Tchem X-box-binding protein 1 (1001 Activities)
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|---|
HEK293 (82097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1613 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 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)
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|---|
VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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HepG2 (196354 Activities)
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|---|
RGS4 Tchem Regulator of G-protein signaling 4 (13867 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 |
|---|
HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GMNN Tbio Geminin (128009 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
ATXN2 Tbio Ataxin-2 (54410 Activities)
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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 |
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CGA Tbio Glycoprotein hormones alpha chain (29278 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)
| 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)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 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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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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|---|
EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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|---|
IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase 1 (221 Activities)
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|---|
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 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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|---|
Impa1 Inositol monophosphatase 1 (16203 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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lef Anthrax lethal factor (7585 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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|---|
Ddit3 DNA damage-inducible transcript 3 protein (953 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 |
|---|
INS1 (2867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
lacZ Beta-galactosidase (1278 Activities)
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|---|
Plasmodium falciparum (966862 Activities)
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|---|
Luciferin 4-monooxygenase (66902 Activities)
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|---|
CCT2 T-complex protein 1 subunit beta (5007 Activities)
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|---|
HSP90 (947 Activities)
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|---|
vpr Aberrant vpr protein (14595 Activities)
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|---|
Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RTT109 Histone acetyltransferase RTT109 (463 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GCN5 Histone acetyltransferase GCN5 (89 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis (203094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Inosine-5'-monophosphate dehydrogenase (72 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans (78123 Activities)
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|---|
Cryptococcus neoformans (21258 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: 342.40 | Molecular Weight (Monoisotopic): 342.0133 | AlogP: 3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.33 |
References
| 1. PubChem BioAssay data set, |
| 2. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA.. (2015) PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS., 58 (5): [PMID:25634295] [10.1021/jm5019093] |
| 3. Keri RS, Chand K, Budagumpi S, Balappa Somappa S, Patil SA, Nagaraja BM.. (2017) An overview of benzo[b]thiophene-based medicinal chemistry., 138 [PMID:28759875] [10.1016/j.ejmech.2017.07.038] |
| 4. Kummari LK, Butler MS, Furlong E, Blundell R, Nouwens A, Silva AB, Kappler U, Fraser JA, Kobe B, Cooper MA, Robertson AAB.. (2018) Antifungal benzo[b]thiophene 1,1-dioxide IMPDH inhibitors exhibit pan-assay interference (PAINS) profiles., 26 (20): [PMID:30322754] [10.1016/j.bmc.2018.09.004] |
Source
Source(2):