Compound Detail
CHEMBL4289226
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Basic Information
| ChEMBL ID | CHEMBL4289226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GULUZCYKKDJDGN-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
5.23
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 CHEMBL4296065 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 7.06 | 7.06 | 87.6 | 3 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 5.84 | 5.84 | 1444.0 | 1 |
| CDK2/Cyclin-E2 CHEMBL4523633 | IC50 | 5.84 | 5.84 | 1444.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 761.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 386.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 796.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 420.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 42.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 75.58 | nM | Rattus norvegicus |
| F | 21.0 | % | Rattus norvegicus |
| T1/2 | 3.8 | hr | Rattus norvegicus |
| T1/2 | 5.1 | 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 | = | 0.24 | nM | 9.62 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 88.0 | nM | 7.06 | Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... | 29247857 |
| CDK6/cyclin D3 | IC50 | = | 87.6 | nM | 7.06 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK6/cyclin D3 | IC50 | = | 87.6 | nM | 7.06 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK1/Cyclin A | IC50 | = | 1444.0 | nM | 5.84 | Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... | 29247857 |
| CDK2/Cyclin-E2 | IC50 | = | 1444.0 | nM | 5.84 | Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... | - |
| CDK2/Cyclin-E2 | IC50 | = | 1444.0 | nM | 5.84 | 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 | 10 |
| 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