Compound Detail
CHEMBL456001
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Cc1c(Cl)cccc1-c1cc(=O)n(C)c2ccc([C@](N)(c3ccc(Cl)cc3)c3cncn3C)cc12
Basic Information
| ChEMBL ID | CHEMBL456001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIOOMMQUJQSBPZ-MUUNZHRXSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.4
MW (Da)
5.80
ALogP
5
HBA
1
HBD
65.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.53
EC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.53 | 6.53 | 294.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 21.0 | nM | 7.68 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes express... | 19239254 |
| Unchecked | IC50 | = | 294.0 | nM | 6.53 | Inhibition of rat recombinant protein farnesyltransferase expressed in Sf9 cells... | 19239254 |
| Cytochrome P450 3A4 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human recombinant CYP3A4 | 19239254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19239254 | 10.1021/jm801313t | Unchecked | 2 |
| 19239254 | 10.1021/jm801313t | Trypanosoma cruzi | 1 |
| 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