Compound Detail
CHEMBL4279832
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CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
Basic Information
| ChEMBL ID | CHEMBL4279832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSKFUKOVLGRMFV-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
5.65
ALogP
7
HBA
2
HBD
86.5
PSA (Ų)
0.44
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 CHEMBL4296065 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 9.31 | 9.3067 | 0.5 | 3 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 6.75 | 6.75 | 176.0 | 1 |
| CDK2/Cyclin-E2 CHEMBL4523633 | IC50 | 6.75 | 6.75 | 177.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 | IC50 | = | 0.43 | nM | 9.37 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 0.49 | nM | 9.31 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 0.49 | nM | 9.31 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... | 29247857 |
| CDK1/Cyclin A | IC50 | = | 176.0 | nM | 6.75 | Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
| CDK2/Cyclin-E2 | IC50 | = | 177.0 | nM | 6.75 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK2/Cyclin-E2 | IC50 | = | 177.0 | nM | 6.75 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
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 | CDK6/cyclin D3 | 1 |
Data from ChEMBL 36 via Core Engine