Compound Detail
CHEMBL320585
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL320585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRNJUSJNNZDCAE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
393.9
MW (Da)
3.26
ALogP
6
HBA
0
HBD
82.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.8 | - | - |
| Cmax | 16000.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PGE-2 production in CHO cells expressing human COX-2. | 10576685 |
| Prostaglandin G/H synthase 1 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes. | 10576685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10576685 | 10.1016/s0960-894x(99)00560-0 | Prostaglandin G/H synthase 2 | 2 |
| 10576685 | 10.1016/s0960-894x(99)00560-0 | ADMET | 2 |
| 10576685 | 10.1016/s0960-894x(99)00560-0 | Prostaglandin G/H synthase 1 | 1 |
| 10576685 | 10.1016/s0960-894x(99)00560-0 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine