Compound Detail
CHEMBL4856727
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Basic Information
| ChEMBL ID | CHEMBL4856727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYCHANOVJYXIAL-UVTDQMKNSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
3.80
ALogP
7
HBA
2
HBD
87.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.16 | 7.115 | 70.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.33 | 5.33 | 4660.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.24 | 5.1 | 5740.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of COX-2 (unknown origin) | 37862815 |
| Prostaglandin G/H synthase 2 | IC50 | = | 85.0 | nM | 7.07 | Inhibition of human recombinant COX-2 | 33892270 |
| Prostaglandin G/H synthase 1 | IC50 | = | 4660.0 | nM | 5.33 | Inhibition of ovine COX-1 | 33892270 |
| Unchecked | IC50 | = | 5740.0 | nM | 5.24 | Inhibition of soybean 15-LOX | 33892270 |
| Unchecked | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of soybean 15-LOX | 37862815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33892270 | 10.1016/j.ejmech.2021.113457 | Unchecked | 1 |
| 33892270 | 10.1016/j.ejmech.2021.113457 | Prostaglandin G/H synthase 1 | 1 |
| 33892270 | 10.1016/j.ejmech.2021.113457 | Prostaglandin G/H synthase 2 | 1 |
| 37862815 | 10.1016/j.ejmech.2023.115866 | Unchecked | 1 |
| 37862815 | 10.1016/j.ejmech.2023.115866 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine