Compound Detail
CHEMBL4758168
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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4758168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXWDEAQOOQXIND-IRUYWQDXSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
568.8
MW (Da)
5.10
ALogP
9
HBA
2
HBD
103.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.92 | 7.92 | 11.9 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.26 | 7.26 | 54.5 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 11.9 | nM | 7.92 | Inhibition of CDK2 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 11.9 | nM | 7.92 | Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound... | - |
| Cyclin-dependent kinase 9 | IC50 | = | 54.5 | nM | 7.26 | Inhibition of CDK9 (unknown origin) | - |
| Cyclin-dependent kinase 7 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of CDK7 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine