Compound Detail
CHEMBL104336
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Basic Information
| ChEMBL ID | CHEMBL104336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXAQXSDKYWJOFG-ONEGZZNKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
3.97
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.81 | 4.81 | 15500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 670.0 | nM | 6.17 | In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in hum... | 10091674 |
| Prostaglandin G/H synthase 1 | IC50 | = | 15500.0 | nM | 4.81 | In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep | 10091674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091674 | 10.1016/s0960-894x(98)00717-3 | Prostaglandin G/H synthase 1 | 1 |
| 10091674 | 10.1016/s0960-894x(98)00717-3 | Prostaglandin G/H synthase 2 | 1 |
| 10091674 | 10.1016/s0960-894x(98)00717-3 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine