Compound Detail
CHEMBL5833416
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CNC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)C)c4c3)c(Cl)cn2)C1
Basic Information
| ChEMBL ID | CHEMBL5833416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBBATKKBOQLQKG-GOEBONIOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
4.98
ALogP
5
HBA
3
HBD
100.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 9.38 | 9.38 | 0.4 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 0.416 | nM | 9.38 | CDK4/CyclinD1 Enzymatic Activity Assay: The inhibitory activity of compounds was... | - |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 15.6 | nM | 7.81 | CDK2/CyclinA2 Enzymatic Activity Assay: The inhibitory activity of compounds was... | - |
| CDK2/Cyclin A2 | IC50 | = | 101.0 | nM | 7.0 | CDK9/CyclinT1 Enzymatic Activity Assay: The inhibitory activity of compounds was... | - |
Data from ChEMBL 36 via Core Engine