Compound Detail
CHEMBL5271753
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C[C@@]1(O)CCC[C@H]1n1c(=O)c(Cl)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
Basic Information
| ChEMBL ID | CHEMBL5271753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFGMZHAOYLGYMA-DNVCBOLYSA-N |
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.0
MW (Da)
1.76
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 14 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.8 | 9.775 | 0.2 | 4 |
| CDK6/cyclin D1 CHEMBL2111455 | Ki | 9.6 | 9.5575 | 0.2 | 4 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | Ki | 8.95 | 8.95 | 1.1 | 3 |
| Unchecked CHEMBL612545 | Ki | 8.14 | 8.14 | 7.3 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | Ki | 7.43 | 7.43 | 36.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
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