Compound Detail
CHEMBL4793573
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C=CC(=O)NC1CCC(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL4793573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQMPZJYDZWUWHT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
531.8
MW (Da)
4.98
ALogP
8
HBA
2
HBD
100.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.73 | 6.73 | 185.0 | 2 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 5.26 | 5.26 | 5550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of CDK9 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 185.0 | nM | 6.73 | Inhibition of CDK2 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 185.0 | nM | 6.73 | Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 5550.0 | nM | 5.26 | Inhibition of CDK7 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine