Compound Detail
CHEMBL3259950
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O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(C(F)(F)F)c2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3259950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGDNOIFBFFOLIE-MGBGTMOVSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
670.6
MW (Da)
8.09
ALogP
4
HBA
3
HBD
96.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 8.04 | 8.04 | 9.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4833 | hr | Homo sapiens |
| T1/2 | 0.8833 | hr | Rattus norvegicus |
| T1/2 | 0.85 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 9.2 | nM | 8.04 | Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi CA-I/72 i... | 24900854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900854 | 10.1021/ml500010m | Liver microsome | 2 |
| 24900854 | 10.1021/ml500010m | Trypanosoma cruzi | 1 |
| 24900854 | 10.1021/ml500010m | Liver | 1 |
| 24900854 | 10.1021/ml500010m | Cytochrome P450 1A2 | 1 |
| 24900854 | 10.1021/ml500010m | Cytochrome P450 2C9 | 1 |
| 24900854 | 10.1021/ml500010m | Cytochrome P450 2D6 | 1 |
| 24900854 | 10.1021/ml500010m | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine