Compound Detail
CHEMBL474704
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Basic Information
| ChEMBL ID | CHEMBL474704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICFUCABJWQGTGU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
4.06
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.32
EC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 8.32 | 7.47 | 4.8 | 2 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
| Steroid C26-monooxygenase CHEMBL5629 | Kd | 5.78 | 5.78 | 1680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol 14-alpha demethylase | Kd | = | 4.8 | nM | 8.32 | Binding affinity to Trypanosoma cruzi sterol 14-alpha-demethylase by UV-Spectrop... | 20385875 |
| Sterol 14-alpha demethylase | Kd | = | 240.0 | nM | 6.62 | Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spe... | 19354253 |
| Trypanosoma cruzi | EC50 | = | 650.0 | nM | 6.19 | Antichagasic activity against amastigote stage of Trypanosoma cruzi infected in ... | 24079662 |
| Steroid C26-monooxygenase | Kd | = | 1680.0 | nM | 5.78 | Binding affinity to Mycobacterium tuberculosis H37Rv CYP125A1 C429L mutant expre... | 21109436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20385875 | 10.1128/aac.00281-10 | Sterol 14-alpha demethylase | 17 |
| 19354253 | 10.1021/jm801643b | Sterol 14-alpha demethylase | 2 |
| 19354253 | 10.1021/jm801643b | Trypanosoma cruzi | 2 |
| 21109436 | 10.1016/j.bmcl.2010.11.007 | Steroid C26-monooxygenase | 2 |
| 24079662 | 10.1021/jm401067s | Trypanosoma cruzi | 2 |
| 20385875 | 10.1128/aac.00281-10 | Trypanosoma cruzi | 1 |
| 24079662 | 10.1021/jm401067s | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine