Compound Detail
CHEMBL111562
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Basic Information
| ChEMBL ID | CHEMBL111562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDQYCQZPMXCGMM-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
3.44
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.7 | 8.7 | 2.0 | 3 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.7 | 6.7 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1.995 | nM | 8.7 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibition of prostaglandin G/H synthase 2 (COX-2). | 7473585 |
| Prostaglandin G/H synthase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of COX2 | 18650097 |
| Prostaglandin G/H synthase 1 | IC50 | = | 200.0 | nM | 6.7 | In vitro inhibition of prostaglandin G/H synthase 1. | 7473585 |
| Prostaglandin G/H synthase 1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of COX1 | 18650097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 7473585 | 10.1021/jm00022a023 | Prostaglandin G/H synthase 2 | 1 |
| 7473585 | 10.1021/jm00022a023 | Prostaglandin G/H synthase 1 | 1 |
| 7473585 | 10.1021/jm00022a023 | Rattus norvegicus | 1 |
| 7473585 | 10.1021/jm00022a023 | Cyclooxygenase | 1 |
| 18650097 | 10.1016/j.bmc.2008.07.016 | Prostaglandin G/H synthase 1 | 1 |
| 18650097 | 10.1016/j.bmc.2008.07.016 | Prostaglandin G/H synthase 2 | 1 |
| 18650097 | 10.1016/j.bmc.2008.07.016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine