Compound Detail
CHEMBL4227061
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C[C@H](NC(=O)Cc1ccc(OC/C=C/S(=O)(=O)c2ccccc2)cc1)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL4227061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCSRAEDKBASUGL-CYNHDBGTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.63
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.26 | 5.26 | 5450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 5450.0 | nM | 5.26 | Antitrypanosomal activity against Trypanosoma brucei 427 bloodstream forms asses... | 29609908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29609908 | 10.1016/j.bmcl.2018.03.039 | Trypanosoma brucei | 1 |
| 29609908 | 10.1016/j.bmcl.2018.03.039 | HepG2 | 1 |
| 29609908 | 10.1016/j.bmcl.2018.03.039 | Rhodesain | 1 |
Data from ChEMBL 36 via Core Engine