Compound Detail
CHEMBL4228815
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CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)Cc1ccc(OC/C=C/S(=O)(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4228815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUGUFACZTFIEFM-MVFGTKRRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.35
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.39 | 5.39 | 4040.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 4040.0 | nM | 5.39 | Antitrypanosomal activity against Trypanosoma brucei 427 bloodstream forms asses... | 29609908 |
| HepG2 | IC50 | = | 11900.0 | nM | 4.92 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 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