Compound Detail
CHEMBL4649049
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Basic Information
| ChEMBL ID | CHEMBL4649049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRBQILGSUZQQNV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
400.9
MW (Da)
5.11
ALogP
6
HBA
1
HBD
59.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.29 | 5.29 | 5110.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.15 | 5.15 | 7110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human recombinant COX2 using arachidonic acid as substrate preincu... | 32127262 |
| Unchecked | IC50 | = | 5110.0 | nM | 5.29 | Inhibition of soybean 15-LOX using arachidonic acid or linoleic acid as substrat... | 32127262 |
| Prostaglandin G/H synthase 1 | IC50 | = | 7110.0 | nM | 5.15 | Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10... | 32127262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32127262 | 10.1016/j.bmc.2020.115403 | Unchecked | 2 |
| 32127262 | 10.1016/j.bmc.2020.115403 | Prostaglandin G/H synthase 1 | 1 |
| 32127262 | 10.1016/j.bmc.2020.115403 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine