Compound Detail
CHEMBL508992
TOXICAROL Enter ChEMBL ID:
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COc1cc2c(cc1OC)[C@@H]1C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
Basic Information
| ChEMBL ID | CHEMBL508992 |
| Name | TOXICAROL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLTNCZQNGBLBGO-MOPGFXCFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
3.71
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L5178Y CHEMBL614720 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L5178Y | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against mouse L5178Y cells by MTT assay | 28075580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22970736 | 10.1021/jf3032217 | Callosobruchus maculatus | 4 |
| 14510590 | 10.1021/np0302100 | Unchecked | 2 |
| 14510590 | 10.1021/np0302100 | Quinone oxidoreductase | 1 |
| 14510590 | 10.1021/np0302100 | ADMET | 1 |
| 11975515 | 10.1021/np010126p | Helicobacter pylori | 1 |
| 11975515 | 10.1021/np010126p | Bacillus subtilis | 1 |
| 11975515 | 10.1021/np010126p | Micrococcus luteus | 1 |
| 11975515 | 10.1021/np010126p | Bacteroides fragilis | 1 |
| 11975515 | 10.1021/np010126p | Escherichia coli | 1 |
| 11975515 | 10.1021/np010126p | Pseudomonas aeruginosa | 1 |
| 11975515 | 10.1021/np010126p | Candida albicans | 1 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | L5178Y | 1 |
Data from ChEMBL 36 via Core Engine