Compound Detail
CHEMBL4869763
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COc1ccc2cc(/C=N/n3c(=S)[nH]nc(Cc4cc(OC)c(OC)c(OC)c4)c3=O)c(O)nc2c1
Basic Information
| ChEMBL ID | CHEMBL4869763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRXUTRCJAKQRSC-BRJLIKDPSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
3.06
ALogP
11
HBA
2
HBD
133.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2180.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.58 | 5.2275 | 2610.0 | 4 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 97.0 | nM | 7.01 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... | 33892270 |
| Unchecked | IC50 | = | 2180.0 | nM | 5.66 | Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... | 33892270 |
| RAW264.7 | IC50 | = | 2610.0 | nM | 5.58 | Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... | 33892270 |
| RAW264.7 | IC50 | = | 4520.0 | nM | 5.34 | Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... | 33892270 |
| RAW264.7 | IC50 | = | 5540.0 | nM | 5.26 | Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... | 33892270 |
| Prostaglandin G/H synthase 1 | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... | 33892270 |
| RAW264.7 | IC50 | = | 18550.0 | nM | 4.73 | Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... | 33892270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33892270 | 10.1016/j.ejmech.2021.113457 | RAW264.7 | 8 |
| 33892270 | 10.1016/j.ejmech.2021.113457 | Prostaglandin G/H synthase 2 | 2 |
| 33892270 | 10.1016/j.ejmech.2021.113457 | Unchecked | 2 |
| 33892270 | 10.1016/j.ejmech.2021.113457 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine