Compound Detail
CHEMBL398087
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Basic Information
| ChEMBL ID | CHEMBL398087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBDSYHLMZKXXBC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
219.2
MW (Da)
2.24
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| Dehydrogenase/reductase SDR family member 9 CHEMBL1075220 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of COX2 in human whole blood after 15 mins | 17517512 |
| Prostaglandin G/H synthase 1 | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of COX1 in human whole blood after 15 mins | 17517512 |
| Dehydrogenase/reductase SDR family member 9 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of rat liver 3-alpha-HSD assessed as 5-beta-dihydrocortisone reductio... | 17517512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17517512 | 10.1016/j.bmc.2007.04.050 | Rattus norvegicus | 4 |
| 17517512 | 10.1016/j.bmc.2007.04.050 | Dehydrogenase/reductase SDR family member 9 | 2 |
| 17517512 | 10.1016/j.bmc.2007.04.050 | Prostaglandin G/H synthase 1 | 1 |
| 17517512 | 10.1016/j.bmc.2007.04.050 | Prostaglandin G/H synthase 2 | 1 |
| 17517512 | 10.1016/j.bmc.2007.04.050 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine