Compound Detail
CHEMBL1097079
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COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccc(F)cc1)cc(=O)n2C)c1cncn1C
Basic Information
| ChEMBL ID | CHEMBL1097079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDJZIVFLUPLDLB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
5.67
ALogP
5
HBA
0
HBD
49.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
EC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 991.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.79 | 5.79 | 1628.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 0.5 | nM | 9.3 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... | 20429511 |
| Unchecked | IC50 | = | 991.0 | nM | 6.0 | Inhibition of rat recombinant PFT expressed in insect Sf9 cells by scintillation... | 20429511 |
| Cytochrome P450 3A4 | IC50 | = | 1628.0 | nM | 5.79 | Inhibition of human recombinant CYP3A4 | 20429511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20429511 | 10.1021/jm9013136 | Unchecked | 1 |
| 20429511 | 10.1021/jm9013136 | Trypanosoma cruzi | 1 |
| 20429511 | 10.1021/jm9013136 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine