Compound Detail
CHEMBL254418
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Basic Information
| ChEMBL ID | CHEMBL254418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHDSJYBBYJMCFY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1182611 |
| Active Moiety | CHEMBL1182611 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.98
ALogP
5
HBA
2
HBD
92.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome c oxidase subunit 2 CHEMBL6174 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Blood CHEMBL613416 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.02 | 4.02 | 96200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome c oxidase subunit 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human recombinant cyclooxygenase 2 | 18353655 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human recombinant COX2 | 18072726 |
| Blood | IC50 | = | 20800.0 | nM | 4.68 | Inhibition of LPS-induced PGE2 production in human whole blood | 18353655 |
| Prostaglandin G/H synthase 1 | IC50 | = | 96200.0 | nM | 4.02 | Inhibition of ovine COX1 | 18072726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18353655 | 10.1016/j.bmc.2008.02.088 | Rattus norvegicus | 5 |
| 18353655 | 10.1016/j.bmc.2008.02.088 | Heart | 5 |
| 18072726 | 10.1021/jm070821f | Prostaglandin G/H synthase 2 | 1 |
| 18072726 | 10.1021/jm070821f | Prostaglandin G/H synthase 1 | 1 |
| 18072726 | 10.1021/jm070821f | Unchecked | 1 |
| 18353655 | 10.1016/j.bmc.2008.02.088 | Cytochrome c oxidase subunit 2 | 1 |
| 18353655 | 10.1016/j.bmc.2008.02.088 | Cytochrome c oxidase subunit 1 | 1 |
| 18353655 | 10.1016/j.bmc.2008.02.088 | Unchecked | 1 |
| 18353655 | 10.1016/j.bmc.2008.02.088 | Mus musculus | 1 |
| 18353655 | 10.1016/j.bmc.2008.02.088 | Blood | 1 |
Data from ChEMBL 36 via Core Engine