Compound Detail
CHEMBL4644643
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C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC[C@@H]2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4644643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPBKUBUKBWJEMH-FXAWDEMLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
5.95
ALogP
8
HBA
2
HBD
100.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.83 | 7.83 | 14.7 | 1 |
| CDK2/Cyclin A1 CHEMBL3038470 | IC50 | 7.13 | 7.13 | 73.2 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 6.21 | 6.21 | 609.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 14.7 | nM | 7.83 | Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed ... | 32502343 |
| CDK2/Cyclin A1 | IC50 | = | 73.2 | nM | 7.13 | Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 ... | 32502343 |
| CDK7/Cyclin H/MNAT1 | IC50 | = | 609.0 | nM | 6.21 | Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expre... | 32502343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32502343 | 10.1021/acs.jmedchem.9b01929 | CDK2/Cyclin A1 | 1 |
| 32502343 | 10.1021/acs.jmedchem.9b01929 | CDK7/Cyclin H/MNAT1 | 1 |
| 32502343 | 10.1021/acs.jmedchem.9b01929 | CDK9/cyclin T1 | 1 |
| 32502343 | 10.1021/acs.jmedchem.9b01929 | Cyclin-dependent kinase 12/13 | 1 |
Data from ChEMBL 36 via Core Engine