Compound Detail
CHEMBL464507
GUAJAVERIN Enter ChEMBL ID:
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O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL464507 |
| Name | GUAJAVERIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZZRDJXEMZMZFD-IEGSVRCHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
0.10
ALogP
11
HBA
7
HBD
190.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of Sprague-Dawley rat lens aldose reductase | 22264115 |
| No relevant target | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of advanced glycation end-products formation after 14 days by spectro... | 22264115 |
| Unchecked | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of biotinylated 5-(4-((Z)-3-Carboxy-3-hydroxyacryloyl)-4-(4-chloroben... | 32883638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25862199 | 10.1016/j.bmcl.2015.03.058 | No relevant target | 6 |
| 19254846 | 10.1016/j.bmc.2009.01.079 | Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | 1 |
| 22264115 | 10.1021/np200646e | No relevant target | 1 |
| 22264115 | 10.1021/np200646e | Aldo-keto reductase family 1 member B1 | 1 |
| 25891102 | 10.1016/j.bmcl.2015.04.003 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 25862199 | 10.1016/j.bmcl.2015.03.058 | NON-PROTEIN TARGET | 1 |
| 25862199 | 10.1016/j.bmcl.2015.03.058 | A549 | 1 |
| 25862199 | 10.1016/j.bmcl.2015.03.058 | HeLa | 1 |
| 26096681 | 10.1016/j.bmcl.2015.05.089 | NON-PROTEIN TARGET | 1 |
| 32883638 | 10.1016/j.ejmech.2020.112754 | Unchecked | 1 |
| 35777073 | 10.1021/acs.jmedchem.1c01039 | Streptococcus mutans | 1 |
Data from ChEMBL 36 via Core Engine