Compound Detail
CHEMBL2042793
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(/C=N/NC(=O)/C=C/c2cc(OC)c(OC)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
Basic Information
| ChEMBL ID | CHEMBL2042793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSQGOILRNITUMS-VKGNWJIDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
2.40
ALogP
10
HBA
2
HBD
175.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 4.35 | 4.35 | 44700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 16000.0 | nM | 4.8 | Antitrypanosomal activity against bloodstream form of Trypanosoma cruzi Y trypom... | 22727447 |
| Cruzipain | IC50 | = | 44700.0 | nM | 4.35 | Inhibition of Trypanosoma cruzi C-terminally truncated cruzain expressed in Esch... | 22727447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22727447 | 10.1016/j.ejmech.2012.05.041 | Trypanosoma cruzi | 2 |
| 22727447 | 10.1016/j.ejmech.2012.05.041 | J774 | 1 |
| 22727447 | 10.1016/j.ejmech.2012.05.041 | Cruzipain | 1 |
| 22727447 | 10.1016/j.ejmech.2012.05.041 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine