Compound Detail
CHEMBL4168251
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C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)C1=CC=C[C@H]32
Basic Information
| ChEMBL ID | CHEMBL4168251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CREOMRQYELECKQ-BYYUCUBISA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
3.34
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.56 | 4.56 | 27700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Entamoeba histolytica | IC50 | = | 27700.0 | nM | 4.56 | Antimicrobial activity against Entamoeba histolytica HM1:MMS assessed as reducti... | 33231455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33231455 | 10.1021/acs.jnatprod.0c00892 | Entamoeba histolytica | 27 |
| 29135252 | 10.1021/acs.jnatprod.7b00591 | NHDF | 6 |
| 29135252 | 10.1021/acs.jnatprod.7b00591 | Nakaseomyces glabratus | 1 |
| 29135252 | 10.1021/acs.jnatprod.7b00591 | Candida albicans | 1 |
| 29135252 | 10.1021/acs.jnatprod.7b00591 | Bacillus sp. | 1 |
| 29135252 | 10.1021/acs.jnatprod.7b00591 | Escherichia coli | 1 |
| 33231455 | 10.1021/acs.jnatprod.0c00892 | Unchecked | 1 |
| 33231455 | 10.1021/acs.jnatprod.0c00892 | BEAS-2B | 1 |
| 33231455 | 10.1021/acs.jnatprod.0c00892 | CHO-K1 | 1 |
Data from ChEMBL 36 via Core Engine