| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1511981
Max Phase: Preclinical
Molecular Formula: C21H18N4O6S2
Molecular Weight: 486.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C21H18N4O6S2/c1-32-15-8-6-14(7-9-15)13-22-23-19-11-10-16(12-20(19)25(28)29)33(30,31)24-18-5-3-2-4-17(18)21(26)27/h2-13,23-24H,1H3,(H,26,27)
Standard InChI Key: MYWXTSYJNKOSOK-UHFFFAOYSA-N
Associated Targets(Human)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLI Tchem DNA polymerase iota (116820 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLH Tchem DNA polymerase eta (21678 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLK Tbio DNA polymerase kappa (8653 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 (82097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTPN5 Tchem Tyrosine-protein phosphatase non-receptor type 5 (536 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 |
|---|
SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SUMO2 Tbio Small ubiquitin-related modifier 2 (88 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CASP6 Tchem Caspase-6 (1213 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Phosphoglycerate kinase, glycosomal (2184 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
vpr Aberrant vpr protein (14595 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PGKC Phosphoglycerate kinase (480 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 486.53 | Molecular Weight (Monoisotopic): 486.0668 | AlogP: 4.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 151.00 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.33 | CX Basic pKa: 3.61 | CX LogP: 4.59 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.18 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):