Compound Detail
CHEMBL599763
ISOLIQUIRITIN Enter ChEMBL ID:
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O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL599763 |
| Name | ISOLIQUIRITIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNWXJFQOCHMPCK-LXGDFETPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
0.17
ALogP
9
HBA
6
HBD
156.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.14
Ki 1 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 4.57 | 4.57 | 26920.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.03 | 4.03 | 94000.0 | 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 | = | 720.0 | nM | 6.14 | Inhibition of human recombinant aldose reductase using D-glyceraldehyde as subst... | 22261024 |
| Dipeptidyl peptidase 4 | IC50 | = | 26920.0 | nM | 4.57 | Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as incre... | - |
| Unchecked | Ki | = | 94000.0 | nM | 4.03 | Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase by noncompetitiv... | 20064716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29224994 | 10.1016/j.bmc.2017.11.046 | Mus musculus | 6 |
| 20064716 | 10.1016/j.bmcl.2009.12.106 | Unchecked | 2 |
| 22261024 | 10.1016/j.bmc.2011.12.033 | Aldo-keto reductase family 1 member B1 | 1 |
| 24047800 | 10.1016/j.bmcl.2013.08.102 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| - | 10.1039/C0MD00245C | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine