Compound Detail
CHEMBL4102031
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Basic Information
| ChEMBL ID | CHEMBL4102031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRGWDCFIRKJQCI-HNNXBMFYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
1.72
ALogP
6
HBA
2
HBD
112.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.66
Ki 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 23.0 | nM | 7.64 | Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... | 29590751 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2200.0 | nM | 5.66 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 29590751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29590751 | 10.1021/acs.jmedchem.7b01870 | No relevant target | 2 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Rhodesain | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Unchecked | 1 |
| 29590751 | 10.1021/acs.jmedchem.7b01870 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine