Compound Detail
CHEMBL108201
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Basic Information
| ChEMBL ID | CHEMBL108201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAUHMMADXJJVRP-UHFFFAOYSA-N |
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
4.19
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 9.3 | 8.47 | 0.5 | 5 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.3 | 5.075 | 5000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 0.5 | nM | 9.3 | In vitro inhibition of prostaglandin G/H synthase 2 (COX-2). | 7473585 |
| Prostaglandin G/H synthase 2 | IC50 | = | 5.012 | nM | 8.3 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 5.0 | nM | 8.3 | Tested for inhibition against Prostaglandin G/H synthase 2 | 7966148 |
| Prostaglandin G/H synthase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of COX2 | 18650097 |
| Prostaglandin G/H synthase 2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of COX2 by enzyme immunoassay | 19157881 |
| Prostaglandin G/H synthase 1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of COX1 by enzyme immunoassay | 19157881 |
| Prostaglandin G/H synthase 1 | IC50 | = | 9920.0 | nM | 5.0 | Tested for inhibition against Prostaglandin G/H synthase 1 | 7966148 |
| Prostaglandin G/H synthase 1 | IC50 | = | 9900.0 | nM | 5.0 | In vitro inhibition of prostaglandin G/H synthase 1. | 7473585 |
| Prostaglandin G/H synthase 1 | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of COX1 | 18650097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473585 | 10.1021/jm00022a023 | Rattus norvegicus | 2 |
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 7966148 | 10.1021/jm00049a005 | Prostaglandin G/H synthase 1 | 1 |
| 7966148 | 10.1021/jm00049a005 | Prostaglandin G/H synthase 2 | 1 |
| 7966148 | 10.1021/jm00049a005 | Cyclooxygenase | 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 | Cyclooxygenase | 1 |
| 19157881 | 10.1016/j.bmc.2008.12.032 | Unchecked | 1 |
| 19157881 | 10.1016/j.bmc.2008.12.032 | Prostaglandin G/H synthase 2 | 1 |
| 19157881 | 10.1016/j.bmc.2008.12.032 | Prostaglandin G/H synthase 1 | 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