Compound Detail
CHEMBL453290
TRIFOLIN Enter ChEMBL ID:
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O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL453290 |
| Name | TRIFOLIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPUKWEQWGBDDQB-DTGCRPNFSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
-0.24
ALogP
11
HBA
7
HBD
190.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania braziliensis CHEMBL612878 | IC50 | 4.28 | 4.28 | 52460.0 | 1 |
| Leishmania peruviana CHEMBL613215 | IC50 | 4.27 | 4.27 | 53340.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.15 | 4.15 | 70300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania braziliensis | IC50 | = | 52460.0 | nM | 4.28 | Antileishmanial activity against extracellular Leishmania braziliensis promastig... | 19489596 |
| Leishmania peruviana | IC50 | = | 53340.0 | nM | 4.27 | Antileishmanial activity against extracellular Leishmania peruviana promastigote... | 19489596 |
| Unchecked | IC50 | = | 70300.0 | nM | 4.15 | Inhibition of Saccharomyces cerevisiae alcohol dehydrogenase measured every 5 mi... | 22377672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22377672 | 10.1016/j.bmc.2012.02.002 | Unchecked | 3 |
| 15104496 | 10.1021/np030470h | Human respirovirus 3 | 2 |
| 15104496 | 10.1021/np030470h | Unchecked | 2 |
| 15104496 | 10.1021/np030470h | Influenza A virus | 2 |
| 19489596 | 10.1021/np8008122 | Leishmania peruviana | 1 |
| 26558405 | 10.1021/acs.jnatprod.5b00502 | No relevant target | 1 |
| 26558405 | 10.1021/acs.jnatprod.5b00502 | Hepatocyte | 1 |
| 22377672 | 10.1016/j.bmc.2012.02.002 | Radical scavenging activity | 1 |
| 21782455 | 10.1016/j.bmc.2011.06.085 | Angiotensin-converting enzyme | 1 |
| 20167484 | 10.1016/j.bmcl.2010.01.113 | Angiotensin-converting enzyme | 1 |
| 19489596 | 10.1021/np8008122 | J774.2 | 1 |
| 19489596 | 10.1021/np8008122 | Leishmania braziliensis | 1 |
| 3379415 | 10.1021/np50056a030 | Xanthine dehydrogenase/oxidase | 1 |
| 14510598 | 10.1021/np030034v | Radical scavenging activity | 1 |
| 15104496 | 10.1021/np030470h | ADMET | 1 |
| 15104496 | 10.1021/np030470h | MDCK | 1 |
| 15104496 | 10.1021/np030470h | Respiratory syncytial virus | 1 |
Data from ChEMBL 36 via Core Engine