Compound Detail
CHEMBL4781539
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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 | CHEMBL4781539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COGUZYALRYMQTD-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
5.56
ALogP
8
HBA
2
HBD
100.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.1 | 7.305 | 8.0 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.97 | 6.945 | 108.0 | 2 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 6.46 | 6.46 | 346.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 4.977 | nM | 8.3 | Antiproliferative activity against human Jurkat cells measured after 72 hrs by C... | - |
| Unchecked | IC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against human HAP1 cells measured after 72 hrs by Cel... | - |
| Cyclin-dependent kinase 9 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of CDK9 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 108.0 | nM | 6.97 | Inhibition of CDK2 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 120.0 | nM | 6.92 | Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound... | - |
| Unchecked | IC50 | = | 308.0 | nM | 6.51 | Antiproliferative activity against human HAP1 cells harboring CDK12 C1039S/CDK13... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 346.0 | nM | 6.46 | Inhibition of CDK7 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine