Compound Detail
CHEMBL5776531
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O=C(Nc1cc(-c2cnn3c2CCCC3)c(Cl)cn1)[C@H]1CCC[C@@H](NC(=O)[C@@H]2CCOC2)C1
Basic Information
| ChEMBL ID | CHEMBL5776531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSSQKZBCEPPMTF-GVDBMIGSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
472.0
MW (Da)
3.58
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.72 | 7.68 | 19.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 19.0 | nM | 7.72 | Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... | - |
| Cyclin-dependent kinase 9 | IC50 | = | 23.0 | nM | 7.64 | Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... | - |
Data from ChEMBL 36 via Core Engine