Compound Detail
CHEMBL4278258
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COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)C=CC(C)(CCC=C(C)C)O4)O2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4278258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUFMTZZTLFDKAV-DQUNLGLBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
5.72
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.58 | 4.58 | 26300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of human recombinant COX2 assessed as reduction in PGE2 formation pre... | 28322565 |
| Prostaglandin G/H synthase 1 | IC50 | = | 26300.0 | nM | 4.58 | Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 formation p... | 28322565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Prostaglandin G/H synthase 2 | 2 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Prostaglandin G/H synthase 1 | 1 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Unchecked | 1 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine