Compound Detail
CHEMBL4542841
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CCOC(=O)c1s/c(=N\N=C\c2c(-c3ccccc3)nc3sc(CC)nn23)n(-c2ccc(O)cc2)c1C
Basic Information
| ChEMBL ID | CHEMBL4542841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKVBHYQCIFIYPB-FQVPYNAUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.00
ALogP
11
HBA
1
HBD
106.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 6.13 | 6.13 | 745.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.29 | 4.29 | 51450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei gambiense | IC50 | = | 745.0 | nM | 6.13 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 31051403 |
| Unchecked | IC50 | = | 51450.0 | nM | 4.29 | Cytotoxicity against human AB943 cells assessed as reduction in cell viability a... | 31051403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Unchecked | 2 |
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Trypanosoma brucei gambiense | 1 |
Data from ChEMBL 36 via Core Engine