Compound Detail
CHEMBL2031117
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Basic Information
| ChEMBL ID | CHEMBL2031117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQFMRYGJTJBIRA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.78
ALogP
6
HBA
2
HBD
110.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.34 | 5.33 | 4600.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.25 | 4.25 | 56900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 4600.0 | nM | 5.34 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... | 22376072 |
| Trypanosoma brucei brucei | IC50 | = | 4840.0 | nM | 5.32 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... | 22376072 |
| ADMET | IC50 | = | 56900.0 | nM | 4.25 | Cytotoxicity against mouse J774.1 cells after 48 hrs by alamar blue assay | 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