Compound Detail
CHEMBL486386
PUERARIN 🧪 Phase II
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🧪 Phase II
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
Basic Information
| ChEMBL ID | CHEMBL486386 |
| Name | PUERARIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | HKEAFJYKMMKDOR-VPRICQMDSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
20
Publications
6
Known Names
3
Indications
Molecular Properties
416.4
MW (Da)
0.39
ALogP
9
HBA
6
HBD
160.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Alcoholism Arthritis, Rheumatoid Cardiovascular Diseases
Activity Summary
Ki 2 meas. best 6.34
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.34 | 6.34 | 452.6 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.29 | 6.29 | 515.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 336.23 | nM | Homo sapiens |
| F | 7.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 452.6 | nM | 6.34 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at... | 26498393 |
| Carbonic anhydrase 12 | Ki | = | 515.0 | nM | 6.29 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins a... | 26498393 |
Literature References
Data from ChEMBL 36 via Core Engine