Compound Detail
CHEMBL463675
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COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1O
Basic Information
| ChEMBL ID | CHEMBL463675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKCODVXNYJFPIN-OMKLEDIQSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.46
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.33
IC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| BJ CHEMBL614358 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| U-266 CHEMBL2366315 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| RPMI-8226 CHEMBL614882 | EC50 | 5.14 | 5.14 | 7300.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 pr... | 28322565 |
| Prostaglandin G/H synthase 1 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 formation p... | 28322565 |
| BJ | EC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal... | 20192247 |
| U-266 | EC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human U266 cells assessed as viable cells after 72 hrs by c... | 20192247 |
| RPMI-8226 | EC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human RPMI8226 cells assessed as viable cells after 72 hrs ... | 20192247 |
| HeLa | EC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by c... | 20192247 |
| Prostaglandin G/H synthase 2 | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of human recombinant COX2 assessed as reduction in PGE2 formation pre... | 28322565 |
Literature References
Data from ChEMBL 36 via Core Engine