Compound Detail
CHEMBL4290839
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CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(CC)(CC)C(C)=N5)n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4290839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQOVXXQVZQEEKA-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
5.86
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 CHEMBL4296065 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 7.33 | 7.33 | 47.0 | 3 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 6.36 | 6.36 | 436.0 | 1 |
| CDK2/Cyclin-E2 CHEMBL4523633 | IC50 | 6.36 | 6.36 | 436.0 | 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 | = | 27.0 | nM | 7.57 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... | 29247857 |
| CDK6/cyclin D3 | IC50 | = | 47.1 | nM | 7.33 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 47.1 | nM | 7.33 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK1/Cyclin A | IC50 | = | 436.0 | nM | 6.36 | Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
| CDK2/Cyclin-E2 | IC50 | = | 436.0 | nM | 6.36 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK2/Cyclin-E2 | IC50 | = | 436.0 | nM | 6.36 | 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 | CDK6/cyclin D3 | 1 |
| 29247857 | 10.1016/j.ejmech.2017.12.003 | Unchecked | 1 |
| 29247857 | 10.1016/j.ejmech.2017.12.003 | CDK1/Cyclin A | 1 |
Data from ChEMBL 36 via Core Engine