Compound Detail
CHEMBL110824
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Basic Information
| ChEMBL ID | CHEMBL110824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DESBNISDYNFRCI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.3
MW (Da)
3.92
ALogP
6
HBA
0
HBD
82.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of PGE-2 production in CHO cells expressing human COX-2. | 10576685 |
| Prostaglandin G/H synthase 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2)... | 10576685 |
| Prostaglandin G/H synthase 1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes. | 10576685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10576685 | 10.1016/s0960-894x(99)00560-0 | Prostaglandin G/H synthase 2 | 2 |
| 10576685 | 10.1016/s0960-894x(99)00560-0 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine