Compound Detail
CHEMBL501154
CHEBULINIC ACID Enter ChEMBL ID:
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O=C(O)C[C@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL501154 |
| Name | CHEBULINIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGVHOSGNOYKRIH-JHSYUSIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
956.7
MW (Da)
0.02
ALogP
26
HBA
13
HBD
447.1
PSA (Ų)
0.05
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2413172 | 10.1021/np50040a016 | Unchecked | 10 |
| - | 10.1021/np50094a030 | Rattus norvegicus | 6 |
| 1698933 | 10.1021/np50069a008 | Human immunodeficiency virus 1 | 5 |
| 12502337 | 10.1021/np020289t | Unchecked | 1 |
| 12502337 | 10.1021/np020289t | Candida albicans | 1 |
| 12502337 | 10.1021/np020289t | Cryptococcus neoformans | 1 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine