Compound Detail
CHEMBL3932396
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COCCOC(=O)N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
Basic Information
| ChEMBL ID | CHEMBL3932396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQKBDFWBLIOIGB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
4.69
ALogP
8
HBA
1
HBD
112.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 3.0 | nM | 8.52 | CDK9/CycT1 Kinase Assay: Recombinant full-length His-tagged human CDK9 and CycT1... | - |
| Cyclin-dependent kinase 9 | IC50 | = | 3.0 | nM | 8.52 | CDK9/CycT1 : Recombinant full-length His-tagged human CDK9 and CycT1, expressed ... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 330.0 | nM | 6.48 | CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... | - |
Data from ChEMBL 36 via Core Engine