Compound Detail
CHEMBL5882812
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CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](NC(=O)C5(O)CC5)C4)ncc3Cl)cc(F)c2nn1C
Basic Information
| ChEMBL ID | CHEMBL5882812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUDPANPGIPSBJA-DOTOQJQBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
528.0
MW (Da)
4.69
ALogP
6
HBA
3
HBD
109.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.34 | 7.34 | 45.7 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.08 | 7.08 | 83.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 0.477 | nM | 9.32 | CDK4/CyclinD1 Enzymatic Activity Assay: The inhibitory activity of compounds was... | - |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 45.7 | nM | 7.34 | CDK2/CyclinA2 Enzymatic Activity Assay: The inhibitory activity of compounds was... | - |
| CDK2/Cyclin A2 | IC50 | = | 83.1 | nM | 7.08 | CDK9/CyclinT1 Enzymatic Activity Assay: The inhibitory activity of compounds was... | - |
Data from ChEMBL 36 via Core Engine