Compound Detail
CHEMBL3337533
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(F)c2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3337533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POKFDWANZDIRIE-MGBGTMOVSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
7.21
ALogP
4
HBA
3
HBD
96.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.55
Kd 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.25 | hr | Homo sapiens |
| T1/2 | 0.65 | hr | Rattus norvegicus |
| T1/2 | 1.117 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 280.0 | nM | 6.55 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... | 25101801 |
| Sterol 14-alpha demethylase | Kd | = | 1300.0 | nM | 5.89 | Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method | 25101801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25101801 | 10.1021/jm500448u | Trypanosoma cruzi | 4 |
| 25101801 | 10.1021/jm500448u | ADMET | 4 |
| 25101801 | 10.1021/jm500448u | Liver | 3 |
| 25101801 | 10.1021/jm500448u | Liver microsome | 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 | Sterol 14-alpha demethylase | 1 |
| 25101801 | 10.1021/jm500448u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine