Compound Detail
CHEMBL4751989
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C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4751989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCNMJGFMXAIFOK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
6.58
ALogP
8
HBA
2
HBD
100.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.38 | 6.205 | 412.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 412.0 | nM | 6.38 | Antiproliferative activity against human HAP1 cells measured after 72 hrs by Cel... | - |
| Unchecked | IC50 | = | 944.0 | nM | 6.03 | Antiproliferative activity against human HAP1 cells harboring CDK12 C1039S/CDK13... | - |
Data from ChEMBL 36 via Core Engine