Compound Detail
CHEMBL487258
CYNARIN Enter ChEMBL ID:
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O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL487258 |
| Name | CYNARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDDUMTOHNYZQPO-RVXRWRFUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names
Molecular Properties
516.5
MW (Da)
1.03
ALogP
11
HBA
7
HBD
211.3
PSA (Ų)
0.16
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1... | 9986720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3430163 | 10.1021/np50052a004 | Hepatocyte | 8 |
| 6677713 | 10.1021/np50030a003 | Hepatocyte | 6 |
| 25497988 | 10.1016/j.bmcl.2014.11.054 | RAW264.7 | 4 |
| 20014752 | 10.1021/tx900326k | Hepatotoxicity | 3 |
| 16539370 | 10.1021/jm0509039 | Jurkat | 3 |
| 28248102 | 10.1021/acs.jnatprod.6b01026 | SH-SY5Y | 3 |
| 3430163 | 10.1021/np50052a004 | Unchecked | 2 |
| 3430163 | 10.1021/np50052a004 | Alanine aminotransferase 1 | 2 |
| 30030001 | 10.1016/j.bmc.2018.07.014 | B16-F1 | 2 |
| 30030001 | 10.1016/j.bmc.2018.07.014 | Unchecked | 2 |
| 19427202 | 10.1016/j.bmcl.2009.04.083 | Tyrosine-protein kinase Lck | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Trypanosoma brucei | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Trypanosoma brucei brucei | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Trypanosoma cruzi | 1 |
| 19427202 | 10.1016/j.bmcl.2009.04.083 | Signal transducer and activator of transcription 5B | 1 |
| 19427202 | 10.1016/j.bmcl.2009.04.083 | Signal transducer and activator of transcription 3 | 1 |
| 19427202 | 10.1016/j.bmcl.2009.04.083 | Signal transducer and activator of transcription 1-alpha/beta | 1 |
| 19427202 | 10.1016/j.bmcl.2009.04.083 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 18834112 | 10.1021/jm800656v | Amine oxidase [flavin-containing] A | 1 |
| 9986720 | 10.1021/jm9804735 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine