Compound Detail
CHEMBL3337538
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CC(=O)N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3337538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMMCLGOSODSAMZ-HHHXNRCGSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
3.35
ALogP
5
HBA
3
HBD
110.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.64
Kd 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 6.72 | 6.72 | 190.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.067 | hr | Homo sapiens |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.2167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol 14-alpha demethylase | Kd | = | 190.0 | nM | 6.72 | Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method | 25101801 |
| Trypanosoma cruzi | EC50 | = | 230.0 | nM | 6.64 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... | 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 |
Data from ChEMBL 36 via Core Engine