Compound Detail
CHEMBL3337536
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O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(Cl)c2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3337536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DROOUCUCUDJVNX-HHHXNRCGSA-N |
4
Targets
4
Activities
2
Assay Types
13
PK Parameters
16
Publications
0
Known Names
Molecular Properties
531.0
MW (Da)
6.14
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.11
Kd 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.11 | 7.11 | 78.0 | 1 |
| Hepatocyte CHEMBL3140324 | EC50 | 4.63 | 4.63 | 23300.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.32 | 4.32 | 48100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 81268.74 | ng.hr.mL-1 | Mus musculus |
| AUC | 16040.3 | ng.hr.mL-1 | Mus musculus |
| CL | 9.28 | mL.min-1.kg-1 | Mus musculus |
| CL | 44.43 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 17800.0 | nM | Mus musculus |
| Cmax | 5880.0 | nM | Mus musculus |
| T1/2 | 0.4667 | hr | Homo sapiens |
| T1/2 | 0.4167 | hr | Rattus norvegicus |
| T1/2 | 0.9 | hr | Mus musculus |
| T1/2 | 16.82 | hr | Mus musculus |
| T1/2 | 5.17 | hr | Mus musculus |
| Tmax | 0.75 | hr | Mus musculus |
| Tmax | 2.67 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol 14-alpha demethylase | Kd | = | 16.0 | nM | 7.8 | Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method | 25101801 |
| Trypanosoma cruzi | EC50 | = | 78.0 | nM | 7.11 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... | 25101801 |
| Hepatocyte | EC50 | = | 23300.0 | nM | 4.63 | Cytotoxicity against mouse hepatocytes assessed as growth inhibition after 72 hr... | 25101801 |
| ADMET | EC50 | = | 48100.0 | nM | 4.32 | Cytotoxicity against mouse cardiomyocytes assessed as growth inhibition after 72... | 25101801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25101801 | 10.1021/jm500448u | Mus musculus | 10 |
| 25101801 | 10.1021/jm500448u | ADMET | 5 |
| 25101801 | 10.1021/jm500448u | Trypanosoma cruzi | 4 |
| 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