Compound Detail
CHEMBL3238416
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Basic Information
| ChEMBL ID | CHEMBL3238416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXIFWWUDOXUTQH-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
2.11
ALogP
4
HBA
1
HBD
86.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
EC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human recombinant COX-2 by enzyme immunoassay | 24650702 |
| ADMET | EC50 | = | 24000.0 | nM | 4.62 | Membrane permeabilizing activity of the compound in calcein-loaded egg phosphati... | 24650702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24650702 | 10.1016/j.bmc.2014.02.032 | ADMET | 2 |
| 24650702 | 10.1016/j.bmc.2014.02.032 | Prostaglandin G/H synthase 1 | 1 |
| 24650702 | 10.1016/j.bmc.2014.02.032 | Prostaglandin G/H synthase 2 | 1 |
| 24650702 | 10.1016/j.bmc.2014.02.032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine