Compound Detail
CHEMBL4287693
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4287693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUMQWZPREGGMNQ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.48
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 CHEMBL4296065 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 7.28 | 7.28 | 52.0 | 3 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 6.04 | 6.04 | 915.0 | 1 |
| CDK2/Cyclin-E2 CHEMBL4523633 | IC50 | 6.04 | 6.04 | 915.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1903.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1195.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3651.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 205.72 | nM | Rattus norvegicus |
| F | 25.0 | % | Rattus norvegicus |
| T1/2 | 6.1 | hr | Rattus norvegicus |
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 | = | 0.5 | nM | 9.3 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... | 29247857 |
| CDK6/cyclin D3 | IC50 | = | 52.5 | nM | 7.28 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 52.5 | nM | 7.28 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK1/Cyclin A | IC50 | = | 915.0 | nM | 6.04 | Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
| CDK2/Cyclin-E2 | IC50 | = | 915.0 | nM | 6.04 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK2/Cyclin-E2 | IC50 | = | 915.0 | nM | 6.04 | 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 | Rattus norvegicus | 9 |
| 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