Compound Detail
CHEMBL498439
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1
Basic Information
| ChEMBL ID | CHEMBL498439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQWLMRXWKZGLFI-BQYFGGCBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.65
ALogP
6
HBA
5
HBD
110.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.56
EC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.56 | 4.56 | 27800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 2800.0 | nM | 5.55 | Antioxidant activity assessed as ABTS radical scavenging activity | 15730246 |
| Unchecked | IC50 | = | 27800.0 | nM | 4.56 | Inhibition of bovine liver arginase assessed as reduction in urea production usi... | 28837342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20022753 | 10.1016/j.bmcl.2009.12.020 | Streptococcus mutans | 8 |
| 20022753 | 10.1016/j.bmcl.2009.12.020 | Streptococcus sanguinis | 8 |
| 15730246 | 10.1021/np049686p | NON-PROTEIN TARGET | 3 |
| 25826398 | 10.1021/jm501846y | ADMET | 2 |
| 28837342 | 10.1021/acs.jnatprod.7b00197 | Unchecked | 2 |
| 20452207 | 10.1016/j.bmcl.2009.09.074 | Unchecked | 1 |
| 25014026 | 10.1021/np5002576 | Candida albicans | 1 |
| 25826398 | 10.1021/jm501846y | A-375 | 1 |
| 25826398 | 10.1021/jm501846y | SK-MEL-2 | 1 |
| 25826398 | 10.1021/jm501846y | NON-PROTEIN TARGET | 1 |
| 25826398 | 10.1021/jm501846y | A549 | 1 |
| 25826398 | 10.1021/jm501846y | HaCaT | 1 |
| 37943012 | 10.1021/acs.jmedchem.3c01048 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine