Compound Detail
CHEMBL5749652
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CC1(C)CCCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C7COC7)CC6)cn5)ncc4F)cc3n21
Basic Information
| ChEMBL ID | CHEMBL5749652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXYPRCRPNQCMEQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.50
ALogP
9
HBA
1
HBD
84.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 4/6 CHEMBL3885553 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 3.0 | nM | 8.52 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
| Cyclin-dependent kinase 4/6 | IC50 | = | 17.0 | nM | 7.77 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
| CDK2/Cyclin A2 | IC50 | = | 40.0 | nM | 7.4 | CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... | - |
Data from ChEMBL 36 via Core Engine