Compound Detail
CHEMBL4529762
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Basic Information
| ChEMBL ID | CHEMBL4529762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTLNDZISXAASHT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.3
MW (Da)
4.24
ALogP
8
HBA
0
HBD
90.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| UO-31 CHEMBL614388 | IC50 | 7.08 | 7.08 | 83.5 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.38 | 5.38 | 4170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of human recombinant COX-2 by EIA method | 31539778 |
| UO-31 | IC50 | = | 83.51 | nM | 7.08 | Antiproliferative against human UO31 cells incubated for 24 hrs by MTT assay | 31539778 |
| Prostaglandin G/H synthase 1 | IC50 | = | 4170.0 | nM | 5.38 | Inhibition of ovine COX-1 by EIA method | 31539778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31539778 | 10.1016/j.ejmech.2019.111693 | Prostaglandin G/H synthase 1 | 1 |
| 31539778 | 10.1016/j.ejmech.2019.111693 | Prostaglandin G/H synthase 2 | 1 |
| 31539778 | 10.1016/j.ejmech.2019.111693 | Unchecked | 1 |
| 31539778 | 10.1016/j.ejmech.2019.111693 | UO-31 | 1 |
Data from ChEMBL 36 via Core Engine