Compound Detail
CHEMBL470642
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COc1ccc2c(c1)c(CC(=O)NCc1ccc(C(F)(F)F)nc1)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL470642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIKBWRHASMUGBI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.9
MW (Da)
5.57
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol 14-alpha demethylase | Kd | = | 260.0 | nM | 6.58 | Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spe... | 19354253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19354253 | 10.1021/jm801643b | Sterol 14-alpha demethylase | 2 |
| 19354253 | 10.1021/jm801643b | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine