Compound Detail
CHEMBL5287843
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Basic Information
| ChEMBL ID | CHEMBL5287843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRIKLLIKMPLYCS-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
1.81
ALogP
8
HBA
1
HBD
121.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK6/cyclin D1 CHEMBL2111455 | Ki | 9.52 | 9.44 | 0.3 | 2 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | Ki | 9.32 | 9.32 | 0.5 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.08 | 9.065 | 0.8 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.83 | 7.83 | 14.9 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | Ki | 7.79 | 7.79 | 16.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK6/cyclin D1 | Ki | = | 0.3 | nM | 9.52 | Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate... | 34110834 |
| CDK6/cyclin D1 | Ki | = | 0.44 | nM | 9.36 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
| Cyclin-dependent kinase 4/cyclin D1 | Ki | = | 0.48 | nM | 9.32 | Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate... | 34110834 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.84 | nM | 9.08 | CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.9 | nM | 9.05 | Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate... | 34110834 |
| Unchecked | Ki | = | 14.9 | nM | 7.83 | Inhibition of CDK1/Cyclin-A2 (unknown origin) assessed as reduction in substrate... | 34110834 |
| CDK9/cyclin T1 | Ki | = | 16.3 | nM | 7.79 | Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate... | 34110834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34110834 | 10.1021/acs.jmedchem.1c00159 | Unchecked | 2 |
| 34110834 | 10.1021/acs.jmedchem.1c00159 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 34110834 | 10.1021/acs.jmedchem.1c00159 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 34110834 | 10.1021/acs.jmedchem.1c00159 | CDK6/cyclin D1 | 1 |
| 34110834 | 10.1021/acs.jmedchem.1c00159 | CDK9/cyclin T1 | 1 |
| 34110834 | 10.1021/acs.jmedchem.1c00159 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine