Compound Detail
CHEMBL3742123
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C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3742123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNOVLXVIEYPKKH-CMGUXDAHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
626.7
MW (Da)
0.12
ALogP
12
HBA
7
HBD
195.6
PSA (Ų)
0.16
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Giardia intestinalis CHEMBL612652 | IC50 | 4.38 | 4.38 | 41900.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.36 | 4.36 | 43300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Giardia intestinalis | IC50 | = | 41900.0 | nM | 4.38 | Antiprotozoal activity against Giardia lamblia IMSS:1090:1 | 26517282 |
| Entamoeba histolytica | IC50 | = | 43300.0 | nM | 4.36 | Antiprotozoal activity against Entamoeba histolytica HM-1:IMSS | 26517282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26517282 | 10.1021/acs.jnatprod.5b00488 | Giardia intestinalis | 1 |
| 26517282 | 10.1021/acs.jnatprod.5b00488 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine