Compound Detail
CHEMBL520866
ORIENTIN Enter ChEMBL ID:
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O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL520866 |
| Name | ORIENTIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLAPMLGJVGLZOV-VPRICQMDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
-0.20
ALogP
11
HBA
8
HBD
201.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 43.0 | nM | 7.37 | Inhibition of biotinylated 5-(4-((Z)-3-Carboxy-3-hydroxyacryloyl)-4-(4-chloroben... | 32883638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26410076 | 10.1016/j.bmcl.2015.09.031 | HUVEC | 4 |
| 3379415 | 10.1021/np50056a030 | Xanthine dehydrogenase/oxidase | 1 |
| 469554 | 10.1021/np50001a002 | KB | 1 |
| 19944611 | 10.1016/j.bmc.2009.11.015 | NON-PROTEIN TARGET | 1 |
| 20202836 | 10.1016/j.bmcl.2010.01.160 | ADMET | 1 |
| 25999202 | 10.1016/j.bmc.2015.04.053 | No relevant target | 1 |
| 29223588 | 10.1016/j.bmcl.2017.11.045 | A2780 | 1 |
| 32883638 | 10.1016/j.ejmech.2020.112754 | Unchecked | 1 |
| 35276425 | 10.1016/j.ejmech.2022.114217 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine