Compound Detail
CHEMBL29844
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Basic Information
| ChEMBL ID | CHEMBL29844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSEIVMGTTSORTO-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.9
MW (Da)
4.18
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.18 | 7.18 | 66.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 66.07 | nM | 7.18 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 2 | IC50 | = | 66.0 | nM | 7.18 | Inhibitory concentration against human prostaglandin G/H synthase 2 at 25 degree... | 11814774 |
| Prostaglandin G/H synthase 2 | IC50 | = | 66.0 | nM | 7.18 | In vitro inhibitory concentration required to block human recombinant prostaglan... | 9135032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 11814774 | 10.1016/s0960-894x(01)00825-3 | Prostaglandin G/H synthase 2 | 1 |
| 9135032 | 10.1021/jm960803q | Prostaglandin G/H synthase 1 | 1 |
| 9135032 | 10.1021/jm960803q | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine