Compound Detail
CHEMBL4786429
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CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
Basic Information
| ChEMBL ID | CHEMBL4786429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXJOGINZFZUJPP-JXMROGBWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
5.03
ALogP
8
HBA
2
HBD
100.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.74 | 6.74 | 182.8 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 6.65 | 6.65 | 226.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 10.7 | nM | 7.97 | Inhibition of CDK9 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of CDK2 (unknown origin) | - |
| Jurkat | IC50 | = | 182.8 | nM | 6.74 | Antiproliferative activity against human Jurkat cells measured after 72 hrs by C... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 226.0 | nM | 6.65 | Inhibition of CDK7 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine