Compound Detail
CHEMBL3104551
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Basic Information
| ChEMBL ID | CHEMBL3104551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSKAWBBFSHBBTI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.10
ALogP
6
HBA
3
HBD
114.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 13700.0 | nM | 4.86 | Inhibition of COX-2 in human whole blood assessed as prostaglandin E2 production... | 24373735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24373735 | 10.1016/j.bmc.2013.12.008 | Prostaglandin G/H synthase 1 | 4 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Prostaglandin G/H synthase 2 | 3 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | COX-1/COX-2 | 1 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine