Compound Detail
CHEMBL1085419
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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL1085419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTRRZBNBAWNYRZ-XOKGJFMYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
3.28
ALogP
8
HBA
2
HBD
136.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania mexicana CHEMBL612880 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 4.82 | 4.7233 | 15000.0 | 3 |
| Leishmania major CHEMBL612879 | EC50 | 4.55 | 4.55 | 28000.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania mexicana | EC50 | = | 14000.0 | nM | 4.85 | Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 15000.0 | nM | 4.82 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 18000.0 | nM | 4.75 | Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... | 20004045 |
| Trypanosoma brucei brucei | EC50 | = | 25000.0 | nM | 4.6 | Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... | 20004045 |
| Leishmania major | EC50 | = | 28000.0 | nM | 4.55 | Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... | 20004045 |
| HEK293 | EC50 | = | 82000.0 | nM | 4.09 | Cytotoxicity against HEK293 cells after 16 hrs by alamar blue assay | 20004045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Trypanosoma brucei brucei | 3 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Leishmania major | 1 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | Leishmania mexicana | 1 |
| 20004045 | 10.1016/j.ejmech.2009.11.035 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine