Compound Detail
CHEMBL4096636
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N#Cc1cccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL4096636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJLDPMNDSAPRSY-RLEPZMFISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
3.09
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichomonas vaginalis CHEMBL612884 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichomonas vaginalis | IC50 | = | 18000.0 | nM | 4.75 | Antimicrobial activity against Trichomonas vaginalis after 48 hrs by neutral red... | 28662966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28662966 | 10.1016/j.bmc.2017.06.026 | Trichomonas vaginalis | 2 |
Data from ChEMBL 36 via Core Engine