Compound Detail
CHEMBL395990
RHOIFOLIN Enter ChEMBL ID:
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C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL395990 |
| Name | RHOIFOLIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPMNUQRUHXIGHK-PYXJVEIZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
1
Known Names
Molecular Properties
578.5
MW (Da)
-1.10
ALogP
14
HBA
8
HBD
229.0
PSA (Ų)
0.17
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.02 | 4.02 | 95900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) u... | 33352046 |
| Unchecked | IC50 | = | 27400.0 | nM | 4.56 | Inhibition of SARS-CoV 3C-like protease expressed in Escherichia coli BL21 (DE3)... | 32845145 |
| NON-PROTEIN TARGET | IC50 | = | 95900.0 | nM | 4.02 | Antioxidant activity assessed as inhibition of AAPH-induced hemolysis in rat RBC... | 12828473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17166721 | 10.1016/j.bmc.2006.11.037 | NON-PROTEIN TARGET | 3 |
| 23249276 | 10.1021/np300460a | No relevant target | 2 |
| 17166721 | 10.1016/j.bmc.2006.11.037 | Radical scavenging activity | 1 |
| 3379415 | 10.1021/np50056a030 | Xanthine dehydrogenase/oxidase | 1 |
| 16038536 | 10.1021/np049655u | Prostaglandin G/H synthase 2 | 1 |
| 12828473 | 10.1021/np020568g | NON-PROTEIN TARGET | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 32845145 | 10.1021/acs.jmedchem.0c00626 | Unchecked | 1 |
| 33352046 | 10.1021/acs.jnatprod.0c00968 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine