Compound Detail
CHEMBL3337540
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O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)c(F)c3)CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3337540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJJHTUJDTNONGY-WJOKGBTCSA-N |
2
Targets
2
Activities
2
Assay Types
13
PK Parameters
17
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
5.29
ALogP
5
HBA
3
HBD
93.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.77
Kd 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10595.75 | ng.hr.mL-1 | Mus musculus |
| AUC | 1418.75 | ng.hr.mL-1 | Mus musculus |
| CL | 83.47 | mL.min-1.kg-1 | Mus musculus |
| CL | 561.86 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2080.0 | nM | Mus musculus |
| Cmax | 640.0 | nM | Mus musculus |
| T1/2 | 0.1167 | hr | Homo sapiens |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.6333 | hr | Mus musculus |
| T1/2 | 4.55 | hr | Mus musculus |
| T1/2 | 1.45 | hr | Mus musculus |
| Tmax | 4.0 | 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 |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 17.0 | nM | 7.77 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... | 25101801 |
| Sterol 14-alpha demethylase | Kd | = | 240.0 | nM | 6.62 | Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method | 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 | Brain | 3 |
| 25101801 | 10.1021/jm500448u | Unchecked | 3 |
| 25101801 | 10.1021/jm500448u | Liver microsome | 2 |
| 25101801 | 10.1021/jm500448u | Heart | 2 |
| 25101801 | 10.1021/jm500448u | Lung | 2 |
| 25101801 | 10.1021/jm500448u | Intestine | 2 |
| 25101801 | 10.1021/jm500448u | Hepatocyte | 1 |
| 25101801 | 10.1021/jm500448u | C2C12 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 3A4 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 2D6 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 2C9 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 1A2 | 1 |
| 25101801 | 10.1021/jm500448u | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine