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ID: ALA1460470
Max Phase: Preclinical
Molecular Formula: C16H15ClN2O3S2
Molecular Weight: 382.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
Standard InChI: InChI=1S/C16H15ClN2O3S2/c17-12-6-5-10(9-15(12)24(18,21)22)16(20)19-13-7-8-23-14-4-2-1-3-11(13)14/h1-6,9,13H,7-8H2,(H,19,20)(H2,18,21,22)
Standard InChI Key: LCOYYIYBAKWSIQ-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Histone-lysine N-methyltransferase MLL 17327 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 |
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DNA polymerase beta 23632 Activities
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Bloom syndrome protein 4248 Activities
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HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysine-specific demethylase 4A 52245 Activities
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Alkaline phosphatase placental-like 1197 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Enteropeptidase 772 Activities
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|---|
Intestinal alkaline phosphatase 724 Activities
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|---|
Protein-tyrosine phosphatase LC-PTP 886 Activities
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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 |
|---|
Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Cysteine protease ATG4B 985 Activities
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Keap1/Nrf2 1722 Activities
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Chromobox protein homolog 1 92434 Activities
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Regulator of G-protein signaling 4 13867 Activities
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|---|
Flap endonuclease 1 12055 Activities
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|---|
DNA polymerase iota 116820 Activities
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DNA polymerase kappa 8653 Activities
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Phospholipase A2 group 1B 720 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Geminin 128009 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Small ubiquitin-related modifier 2 88 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Fibroblast growth factor 22 464 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA polymerase eta 21678 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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NAD-dependent protein deacylase sirtuin-5, mitochondrial 1056 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Likely tRNA 2'-phosphotransferase 19 Activities
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Dual specificity protein phosphatase 6 459 Activities
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Zinc finger protein mex-5 1676 Activities
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Beta-lactamase AmpC 62480 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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6-phospho-1-fructokinase 7870 Activities
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ORF 73 309 Activities
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Envelope glycoprotein gp160 755 Activities
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Large T antigen 1457 Activities
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Intestinal alkaline phosphatase 419 Activities
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Thrombin 1630 Activities
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Phosphoglycerate kinase, glycosomal 2184 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 |
|---|
Properties
| Molecular Weight: 382.89 | Molecular Weight (Monoisotopic): 382.0213 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -1.95 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):