Compound Detail
CHEMBL4788401
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C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4788401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWZJACZPSOWPBL-UYAOXDASSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
6.65
ALogP
8
HBA
2
HBD
89.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.18 | 7.18 | 66.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.575 | 119.0 | 2 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.48 | 6.48 | 334.0 | 2 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 66.5 | nM | 7.18 | Inhibition of CDK9 (unknown origin) | - |
| Unchecked | IC50 | = | 119.0 | nM | 6.92 | Antiproliferative activity against human HAP1 cells measured after 72 hrs by Cel... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 334.0 | nM | 6.48 | Inhibition of CDK2 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 334.0 | nM | 6.48 | Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound... | - |
| Unchecked | IC50 | = | 591.0 | nM | 6.23 | Antiproliferative activity against human HAP1 cells harboring CDK12 C1039S/CDK13... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 1280.0 | nM | 5.89 | Inhibition of CDK7 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine