Compound Detail
CHEMBL4289967
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CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4289967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZUIGXOHHAYCLT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
6.39
ALogP
6
HBA
1
HBD
66.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK6/cyclin D3 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... | 29247857 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
| CDK1/Cyclin A | IC50 | = | 125.0 | nM | 6.9 | Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29247857 | 10.1016/j.ejmech.2017.12.003 | Unchecked | 1 |
| 29247857 | 10.1016/j.ejmech.2017.12.003 | CDK1/Cyclin A | 1 |
| 29247857 | 10.1016/j.ejmech.2017.12.003 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 29247857 | 10.1016/j.ejmech.2017.12.003 | CDK6/cyclin D3 | 1 |
Data from ChEMBL 36 via Core Engine