Compound Detail
CHEMBL2031131
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
Basic Information
| ChEMBL ID | CHEMBL2031131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOWJFAFHYRTMQT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
3.71
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.33 | 7.315 | 47.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 9.0 | nM | 8.05 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infecte... | 22376072 |
| Trypanosoma brucei brucei | IC50 | = | 47.0 | nM | 7.33 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... | 22376072 |
| Trypanosoma brucei | IC50 | = | 47.0 | nM | 7.33 | Antitrypanosomal activity against wild type Trypanosoma brucei M1.2 Lister 427 t... | 36805945 |
| Trypanosoma brucei brucei | IC50 | = | 50.0 | nM | 7.3 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... | 22376072 |
| ADMET | IC50 | = | 57000.0 | nM | 4.24 | 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 rhodesiense | 8 |
| 22376072 | 10.1021/jm101439s | No relevant target | 6 |
| 22376072 | 10.1021/jm101439s | Unchecked | 2 |
| 22376072 | 10.1021/jm101439s | Trypanosoma brucei brucei | 2 |
| 22376072 | 10.1021/jm101439s | Trypanosoma brucei | 2 |
| 29742443 | 10.1016/j.ejmech.2018.04.055 | ADMET | 2 |
| 36805945 | 10.1016/j.ejmech.2023.115176 | No relevant target | 2 |
| 22376072 | 10.1021/jm101439s | ADMET | 1 |
| 29742443 | 10.1016/j.ejmech.2018.04.055 | No relevant target | 1 |
| 36805945 | 10.1016/j.ejmech.2023.115176 | Trypanosoma brucei | 1 |
| 36805945 | 10.1016/j.ejmech.2023.115176 | J774.1 | 1 |
| 36805945 | 10.1016/j.ejmech.2023.115176 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine