Compound Detail
CHEMBL4282981
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CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4282981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFXJYXJVOYKBDP-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
5.47
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.46
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 8.12 | 7.85 | 7.5 | 2 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| CDK2/Cyclin-E2 CHEMBL4523633 | IC50 | 6.36 | 6.36 | 438.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 6.01 | 6.01 | 966.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 403.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 696.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 685.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 412.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 115.7 | nM | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 5.3 | hr | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK6/cyclin D3 | IC50 | = | 7.53 | nM | 8.12 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... | 29247857 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
| CDK2/Cyclin-E2 | IC50 | = | 438.0 | nM | 6.36 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK1/Cyclin A | IC50 | = | 966.0 | nM | 6.01 | 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 | Rattus norvegicus | 10 |
| 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 |
| 29247857 | 10.1016/j.ejmech.2017.12.003 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine