Compound Detail
CHEMBL3337534
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O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(C(F)(F)F)ccc2F)cc1F
Basic Information
| ChEMBL ID | CHEMBL3337534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYVPFPBMFZTWTP-HHHXNRCGSA-N |
4
Targets
4
Activities
2
Assay Types
13
PK Parameters
16
Publications
0
Known Names
Molecular Properties
564.5
MW (Da)
6.51
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.68
Kd 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 7.92 | 7.92 | 12.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Hepatocyte CHEMBL3140324 | EC50 | 4.27 | 4.27 | 53900.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.17 | 4.17 | 68100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 59719.51 | ng.hr.mL-1 | Mus musculus |
| AUC | 2568.52 | ng.hr.mL-1 | Mus musculus |
| CL | 14.11 | mL.min-1.kg-1 | Mus musculus |
| CL | 2226.72 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 13620.0 | nM | Mus musculus |
| Cmax | 1020.0 | nM | Mus musculus |
| T1/2 | 0.4167 | hr | Homo sapiens |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.8167 | hr | Mus musculus |
| T1/2 | 3.76 | hr | Mus musculus |
| T1/2 | 4.87 | hr | Mus musculus |
| Tmax | 2.33 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol 14-alpha demethylase | Kd | = | 12.0 | nM | 7.92 | Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method | 25101801 |
| Trypanosoma cruzi | EC50 | = | 21.0 | nM | 7.68 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... | 25101801 |
| Hepatocyte | EC50 | = | 53900.0 | nM | 4.27 | Cytotoxicity against mouse hepatocytes assessed as growth inhibition after 72 hr... | 25101801 |
| ADMET | EC50 | = | 68100.0 | nM | 4.17 | Cytotoxicity against mouse cardiomyocytes assessed as growth inhibition after 72... | 25101801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25101801 | 10.1021/jm500448u | Mus musculus | 16 |
| 25101801 | 10.1021/jm500448u | Trypanosoma cruzi | 6 |
| 25101801 | 10.1021/jm500448u | ADMET | 5 |
| 25101801 | 10.1021/jm500448u | Liver | 3 |
| 25101801 | 10.1021/jm500448u | Liver microsome | 2 |
| 25101801 | 10.1021/jm500448u | Unchecked | 2 |
| 25101801 | 10.1021/jm500448u | Intestine | 2 |
| 25101801 | 10.1021/jm500448u | Lung | 2 |
| 25101801 | 10.1021/jm500448u | Heart | 2 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 1A2 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 2C9 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 2D6 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 3A4 | 1 |
| 25101801 | 10.1021/jm500448u | C2C12 | 1 |
| 25101801 | 10.1021/jm500448u | Hepatocyte | 1 |
| 25101801 | 10.1021/jm500448u | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine