Compound Detail
CHEMBL2031119
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COc1ccc(CNC(=O)c2cn(C3CC3)c3cc(N4CCC(C(N)=O)CC4)c(F)cc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL2031119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJENUFJRYUNINA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
3.12
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.59 | 5.575 | 2560.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 2560.0 | nM | 5.59 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... | 22376072 |
| Trypanosoma brucei brucei | IC50 | = | 2750.0 | nM | 5.56 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... | 22376072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22376072 | 10.1021/jm101439s | Trypanosoma brucei brucei | 2 |
| 22376072 | 10.1021/jm101439s | Unchecked | 1 |
| 22376072 | 10.1021/jm101439s | ADMET | 1 |
Data from ChEMBL 36 via Core Engine