Compound Detail
CHEMBL4753717
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CN(C)CC/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4753717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFAKQBBVXIIUEC-UXBLZVDNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
5.66
ALogP
9
HBA
2
HBD
120.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.63 | 7.63 | 23.3 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.24 | 7.24 | 57.2 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 7.08 | 7.08 | 82.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 4.4 | nM | 8.36 | Inhibition of CDK9 (unknown origin) | - |
| Cyclin-dependent kinase 2 | IC50 | = | 23.3 | nM | 7.63 | Inhibition of CDK2 (unknown origin) | - |
| Jurkat | IC50 | = | 57.24 | nM | 7.24 | Antiproliferative activity against human Jurkat cells measured after 72 hrs by C... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 82.5 | nM | 7.08 | Inhibition of CDK7 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine