Compound Detail
CHEMBL4104576
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Basic Information
| ChEMBL ID | CHEMBL4104576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBTWKFCIZKHNPN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117845 |
| Active Moiety | CHEMBL4117845 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
506.7
MW (Da)
7.86
ALogP
4
HBA
2
HBD
70.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.05 | 6.9167 | 89.0 | 3 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 89.0 | nM | 7.05 | Trypanocidal activity against bloodstream trypomastigote stage of wild-type Tryp... | 28112515 |
| Trypanosoma brucei brucei | EC50 | = | 140.0 | nM | 6.85 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 28112515 |
| Trypanosoma brucei brucei | EC50 | = | 140.0 | nM | 6.85 | Anti-parasitic activity against diminazene, pentamidine and melaminophenyl arsen... | 28112515 |
| Trypanosoma congolense | EC50 | = | 3000.0 | nM | 5.52 | Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... | 28112515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Trypanosoma brucei brucei | 4 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Unchecked | 4 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Trypanosoma congolense | 1 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | HFF | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine