| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3752265
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O4S
Molecular Weight: 390.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)o1
Standard InChI: InChI=1S/C18H15ClN2O4S/c1-11-14(3-2-4-15(11)19)16-9-10-17(25-16)18(22)21-12-5-7-13(8-6-12)26(20,23)24/h2-10H,1H3,(H,21,22)(H2,20,23,24)
Standard InChI Key: LXVJPLXSANONIL-UHFFFAOYSA-N
Associated Targets(Human)
TNIK Tchem TRAF2- and NCK-interacting kinase (1174 Activities)
ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H1703 (410 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
LoVo (4724 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: 390.85 | Molecular Weight (Monoisotopic): 390.0441 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.26 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.91 |
References
| 1. Bujak A, Stefaniak F, Zdzalik D, Grygielewicz P, Dymek B, Zagozda M, Gunerka P, Lamparska-Przybysz M, Dubiel K, Wieczorek M, Dzwonek K. (2015) Discovery of TRAF-2 and NCK-interacting kinase (TNIK) inhibitors by ligand-based virtual screening methods, 6 (8): [10.1039/C5MD00090D] |
Source
Source(1):