Compound Detail
CHEMBL4288327
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Basic Information
| ChEMBL ID | CHEMBL4288327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOKDQPMWTBQYHL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
5.13
ALogP
7
HBA
2
HBD
78.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 8.52 | 8.51 | 3.0 | 2 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| CDK2/Cyclin-E2 CHEMBL4523633 | IC50 | 7.08 | 7.08 | 82.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 256.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 106.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 270.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 125.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 28.69 | nM | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
| CDK6/cyclin D3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... | 29247857 |
| CDK6/cyclin D3 | IC50 | = | 3.15 | nM | 8.5 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK1/Cyclin A | IC50 | = | 82.0 | nM | 7.09 | Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
| CDK2/Cyclin-E2 | IC50 | = | 82.4 | nM | 7.08 | 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 | 8 |
| 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