Compound Detail
CHEMBL4752989
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CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL4752989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXCNOMPSSIJKDE-XYOKQWHBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
5.49
ALogP
9
HBA
2
HBD
103.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 6.98 | 6.98 | 105.4 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.54 | 6.54 | 286.0 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 6.25 | 6.25 | 556.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 105.4 | nM | 6.98 | Antiproliferative activity against human Jurkat cells measured after 72 hrs by C... | - |
| Cyclin-dependent kinase 9 | IC50 | = | 177.0 | nM | 6.75 | Inhibition of CDK9 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 286.0 | nM | 6.54 | Inhibition of CDK2 (unknown origin) | - |
| Cyclin-dependent kinase 7 | IC50 | = | 556.0 | nM | 6.25 | Inhibition of CDK7 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine