Compound Detail
CHEMBL4449934
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COc1c(C(C)C)cc2c(c1O)[C@]13CCC[C@](C)([C@H](O)OC1=O)[C@@H]3CC2
Basic Information
| ChEMBL ID | CHEMBL4449934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFHKKPKTIHATKU-FCEUTRGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
3.39
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 4.17 | 4.17 | 67100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Entamoeba histolytica | IC50 | = | 43000.0 | nM | 4.37 | Antiparasitic activity against Entamoeba histolytica HM1-IMSS trophozoites asses... | 31063376 |
| Giardia intestinalis | IC50 | = | 67100.0 | nM | 4.17 | Antiparasitic activity against Giardia intestinalis IMSS:0989:1 assessed as inhi... | 31063376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31063376 | 10.1021/acs.jnatprod.8b00952 | Brain | 1 |
| 31063376 | 10.1021/acs.jnatprod.8b00952 | No relevant target | 1 |
| 31063376 | 10.1021/acs.jnatprod.8b00952 | Entamoeba histolytica | 1 |
| 31063376 | 10.1021/acs.jnatprod.8b00952 | Giardia intestinalis | 1 |
| 31063376 | 10.1021/acs.jnatprod.8b00952 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine