Compound Detail
CHEMBL4087454
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CCOC(=O)c1csc(NC(=O)c2csc(NC(=O)c3csc(NC(=O)OC(C)(C)C)n3)n2)n1
Basic Information
| ChEMBL ID | CHEMBL4087454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMGXGKYYZGVLFO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.08
ALogP
12
HBA
3
HBD
161.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.51 | 6.315 | 310.0 | 2 |
| J774 CHEMBL614123 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 310.0 | nM | 6.51 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 27951486 |
| Trypanosoma brucei brucei | EC50 | = | 750.0 | nM | 6.12 | Antitrypanosomal activity against bloodstream form Trypanosoma brucei brucei 427... | 31978782 |
| J774 | EC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against mouse J774 cells assessed as reduction in cell viability af... | 31978782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27951486 | 10.1016/j.ejmech.2016.12.002 | Trypanosoma brucei brucei | 18 |
| 27951486 | 10.1016/j.ejmech.2016.12.002 | Unchecked | 4 |
| 31978782 | 10.1016/j.ejmech.2020.112043 | J774 | 1 |
| 31978782 | 10.1016/j.ejmech.2020.112043 | Trypanosoma brucei brucei | 1 |
| 31978782 | 10.1016/j.ejmech.2020.112043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine