Compound Detail
CHEMBL372712
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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc2n(C2CCCC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL372712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKOXAHQCOHATFB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.74
ALogP
9
HBA
2
HBD
105.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D CHEMBL2095942 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D | IC50 | = | 21.0 | nM | 7.68 | Inhibition of Cyclin-dependent kinase 4-cyclinD | 15801831 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substr... | - |
| MDA-MB-435 | IC50 | = | 420.0 | nM | 6.38 | Inhibitory concentration was measured by the incorporation of [14C]thymidine in ... | 15801831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801831 | 10.1021/jm049354h | Cyclin-dependent kinase 4/cyclin D | 1 |
| 15801831 | 10.1021/jm049354h | Cyclin-dependent kinase 2/cyclin A | 1 |
| 15801831 | 10.1021/jm049354h | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine