Compound Detail
CHEMBL5190370
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COc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(OC)c(C(F)(F)F)c2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5190370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKLLMQQGEIFTJD-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.4
MW (Da)
7.08
ALogP
8
HBA
2
HBD
111.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma mansoni CHEMBL612893 | EC50 | 7.36 | 6.5733 | 44.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma mansoni | EC50 | = | 44.0 | nM | 7.36 | Antischistosomal activity against adult stage of Schistosoma mansoni assessed as... | 34536671 |
| Schistosoma mansoni | EC50 | = | 630.0 | nM | 6.2 | Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... | 34536671 |
| Schistosoma mansoni | EC50 | = | 690.0 | nM | 6.16 | Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... | 34536671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34536671 | 10.1016/j.ejmech.2021.113823 | Schistosoma mansoni | 3 |
| 34536671 | 10.1016/j.ejmech.2021.113823 | Schistosoma japonicum | 3 |
| 34536671 | 10.1016/j.ejmech.2021.113823 | HepG2 | 2 |
| 34536671 | 10.1016/j.ejmech.2021.113823 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine