Compound Detail
CHEMBL4756935
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C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4756935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYHWTHWMLDRSHF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
561.8
MW (Da)
5.11
ALogP
9
HBA
2
HBD
117.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.71 | 6.335 | 197.0 | 2 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 6.65 | 6.65 | 224.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.58 | 6.58 | 264.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 197.0 | nM | 6.71 | Inhibition of CDK9 (unknown origin) | - |
| Unchecked | IC50 | = | 197.0 | nM | 6.71 | Antiproliferative activity against human HAP1 cells measured after 72 hrs by Cel... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 224.0 | nM | 6.65 | Inhibition of CDK7 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 264.0 | nM | 6.58 | Inhibition of CDK2 (unknown origin) | - |
| Unchecked | IC50 | = | 1096.0 | nM | 5.96 | Antiproliferative activity against human HAP1 cells harboring CDK12 C1039S/CDK13... | - |
Data from ChEMBL 36 via Core Engine