Compound Detail
CHEMBL4782597
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C[C@@H]1CC[C@@H]2[C@@H](C1)c1sc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c1SC2(C)C
Basic Information
| ChEMBL ID | CHEMBL4782597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNBXGTBTNFEBBT-DAXOMENPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
5.97
ALogP
5
HBA
1
HBD
51.1
PSA (Ų)
0.60
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 4.84 | 4.84 | 14420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 2970.0 | nM | 5.53 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 33091607 |
| Leishmania major | IC50 | = | 14420.0 | nM | 4.84 | Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... | 33091607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33091607 | 10.1016/j.bmcl.2020.127616 | Trypanosoma brucei brucei | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Leishmania major | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | BJ | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | MRC5 | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine