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ID: ALA1708334
Max Phase: Preclinical
Molecular Formula: C8H4BrClN2S2
Molecular Weight: 307.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1nss/c1=N\c1ccc(Br)cc1
Standard InChI: InChI=1S/C8H4BrClN2S2/c9-5-1-3-6(4-2-5)11-8-7(10)12-14-13-8/h1-4H/b11-8-
Standard InChI Key: LJAVWPXZZIDCAS-FLIBITNWSA-N
Associated Targets(Human)
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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 |
|---|
CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 (925 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 |
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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XBP1 Tchem X-box-binding protein 1 (1001 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PMM2 Tchem Phosphomannomutase 2 (229 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)
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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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VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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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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RGS4 Tchem Regulator of G-protein signaling 4 (13867 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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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
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|---|
GMNN Tbio Geminin (128009 Activities)
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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 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 |
|---|
ATXN2 Tbio Ataxin-2 (54410 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)
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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)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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MCF7 (126967 Activities)
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5637 (630 Activities)
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DU-145 (51482 Activities)
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PANC-1 (6144 Activities)
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A-431 (6446 Activities)
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Associated Targets(non-human)
stx1 Shiga toxin (517 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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FTL Ferritin light chain (43324 Activities)
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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 |
|---|
pfk 6-phospho-1-fructokinase (7870 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Eif4e Eukaryotic translation initiation factor 4E (654 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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Luciferin 4-monooxygenase (66902 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 |
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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: 307.63 | Molecular Weight (Monoisotopic): 305.8688 | AlogP: 3.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.73 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Maffuid KA, Koyioni M, Torrice CD, Murphy WA, Mewada HK, Koutentis PA, Crona DJ, Asquith CRM.. (2021) Design and evaluation of 1,2,3-dithiazoles and fused 1,2,4-dithiazines as anti-cancer agents., 43 [PMID:33951490] [10.1016/j.bmcl.2021.128078] |
| 4. 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] |
| 5. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(3):