Compound Detail
CHEMBL16981
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Basic Information
| ChEMBL ID | CHEMBL16981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBOHPBJORQIKDS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.93
ALogP
6
HBA
2
HBD
95.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2) | 10197960 |
| Prostaglandin G/H synthase 1 | IC50 | = | 1200.0 | nM | 5.92 | IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma | 10197960 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1400.0 | nM | 5.85 | IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line | 10197960 |
| Prostaglandin G/H synthase 1 | IC50 | = | 51000.0 | nM | 4.29 | IC50 value against ovine Prostaglandin G/H synthase 1 | 10197960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197960 | 10.1021/jm980570y | Prostaglandin G/H synthase 2 | 2 |
| 10197960 | 10.1021/jm980570y | Prostaglandin G/H synthase 1 | 2 |
Data from ChEMBL 36 via Core Engine