Compound Detail
CHEMBL5287128
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C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5287128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBARNMHMGRVVLO-SRQXXRKNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.99
ALogP
7
HBA
4
HBD
111.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/Cyclin T CHEMBL5291961 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/Cyclin T | IC50 | = | 5.0 | nM | 8.3 | Inhibition of CDK9/cyclin T (unknown origin) | 35814933 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 7.0 | nM | 8.15 | Inhibition of CDK1/Cyclin B (unknown origin) | 35814933 |
| Cyclin-dependent kinase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of CDK2 (unknown origin) | 35814933 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of CDK4/Cyclin D1 (unknown origin) | 35814933 |
| Cyclin-dependent kinase 7 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of CDK7 (unknown origin) | 35814933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35814933 | 10.1039/d2md00040g | Cyclin-dependent kinase 2 | 1 |
| 35814933 | 10.1039/d2md00040g | Cyclin-dependent kinase 7 | 1 |
| 35814933 | 10.1039/d2md00040g | CDK9/Cyclin T | 1 |
| 35814933 | 10.1039/d2md00040g | Cyclin-dependent kinase 1/cyclin B | 1 |
| 35814933 | 10.1039/d2md00040g | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine