Compound Detail
CHEMBL317434
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Basic Information
| ChEMBL ID | CHEMBL317434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JALUUBQFLPUJMY-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
226.3
MW (Da)
3.54
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Ki 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 8.0 | 7.4867 | 10.0 | 3 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 10.0 | nM | 8.0 | In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep | 10091674 |
| Prostaglandin G/H synthase 2 | IC50 | = | 21.0 | nM | 7.68 | In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in hum... | 10091674 |
| Prostaglandin G/H synthase 1 | IC50 | = | 32.0 | nM | 7.5 | Reversible competitive inhibition of prostaglandin G/H synthase 1 | 14741265 |
| Prostaglandin G/H synthase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of ovine COX1 | 20188577 |
| Prostaglandin G/H synthase 1 | Ki | = | 130.0 | nM | 6.89 | Binding affinity of compound towards prostaglandin G/H synthase 1 was evaluated | 14741265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14741265 | 10.1016/j.bmcl.2003.11.034 | Prostaglandin G/H synthase 1 | 3 |
| 17665889 | 10.1021/jm061469t | Unchecked | 2 |
| 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 |
| 15974585 | 10.1021/jm049082i | Interleukin-8 receptors, CXCR1/CXCR2 | 1 |
| 20188577 | 10.1016/j.bmc.2010.01.070 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine