Compound Detail
CHEMBL471195
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CO[C@](c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1cccc(Cl)c1C)cc(=O)n2C)c1cncn1C
Basic Information
| ChEMBL ID | CHEMBL471195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URJAQUYCRCFSSV-GDLZYMKVSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.4
MW (Da)
6.49
ALogP
5
HBA
0
HBD
49.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.22
IC50 1 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 5000.0 | nM | Mus musculus |
| T1/2 | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 0.6 | nM | 9.22 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes express... | 19239254 |
| Cytochrome P450 3A4 | IC50 | = | 870.0 | nM | 6.06 | Inhibition of human recombinant CYP3A4 | 19239254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19239254 | 10.1021/jm801313t | Trypanosoma cruzi | 4 |
| 19239254 | 10.1021/jm801313t | Mus musculus | 3 |
| 19239254 | 10.1021/jm801313t | Unchecked | 2 |
| 19239254 | 10.1021/jm801313t | Cytochrome P450 3A4 | 1 |
| 19239254 | 10.1021/jm801313t | Sterol 14-alpha demethylase | 1 |
| 19239254 | 10.1021/jm801313t | Lanosterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine