Compound Detail
CHEMBL4084390
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COc1ccc2c(c1)c(CC(=O)Nc1ncc([N+](=O)[O-])s1)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4084390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMVORCFMNUAUTH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
484.9
MW (Da)
4.85
ALogP
8
HBA
1
HBD
116.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichomonas vaginalis CHEMBL612884 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| Leishmania mexicana CHEMBL612880 | IC50 | 5.17 | 5.17 | 6770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichomonas vaginalis | IC50 | = | 134.0 | nM | 6.87 | Antiprotozoal activity against Trichomonas vaginalis GT3 trophozoites incubated ... | 28645659 |
| Giardia intestinalis | IC50 | = | 145.0 | nM | 6.84 | Antiprotozoal activity against Giardia intestinalis IMSS:0696:1 (genotype A) tro... | 28645659 |
| Leishmania amazonensis | IC50 | = | 880.0 | nM | 6.06 | Antiprotozoal activity against Leishmania amazonensis IFLA/BR/67/PH-8 incubated ... | 28645659 |
| Leishmania mexicana | IC50 | = | 6770.0 | nM | 5.17 | Antiprotozoal activity against Leishmania mexicana MHOM/MX/ISETGS incubated for ... | 28645659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28645659 | 10.1016/j.bmcl.2017.05.071 | Giardia intestinalis | 7 |
| 28645659 | 10.1016/j.bmcl.2017.05.071 | Leishmania amazonensis | 3 |
| 28645659 | 10.1016/j.bmcl.2017.05.071 | Unchecked | 3 |
| 28645659 | 10.1016/j.bmcl.2017.05.071 | Trichomonas vaginalis | 1 |
| 28645659 | 10.1016/j.bmcl.2017.05.071 | Leishmania mexicana | 1 |
| 28645659 | 10.1016/j.bmcl.2017.05.071 | Trypanosoma cruzi | 1 |
| 28645659 | 10.1016/j.bmcl.2017.05.071 | Vero | 1 |
Data from ChEMBL 36 via Core Engine