Compound Detail
CHEMBL4753350
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C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(/C=C/c4ncc(C(C)(C)C)o4)s3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4753350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLUORUUGUNHQIW-OUKQBFOZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
5.44
ALogP
7
HBA
2
HBD
100.4
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.64 | 7.64 | 22.9 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 15.1 | nM | 7.82 | Inhibition of CDK9 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 22.9 | nM | 7.64 | Inhibition of CDK2 (unknown origin) | - |
| Cyclin-dependent kinase 7 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of CDK7 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine