Compound Detail
CHEMBL5077595
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Basic Information
| ChEMBL ID | CHEMBL5077595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCAHQNCWAVCGEE-VXGBXAGGSA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
428.3
MW (Da)
-2.32
ALogP
12
HBA
4
HBD
229.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 240270.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.0355 | ug/ml/hr | Mus musculus |
| Cmax | 60703.7 | nM | Mus musculus |
| Ka | 1.64 | 10^3/M | Ovis aries |
| Ka | 6.07 | 10^5/M | Homo sapiens |
| Ka | 1.33 | 10^5/M | Glycine max |
| Ka | 1.18 | /M | Homo sapiens |
| T1/2 | 8.74 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... | 34137625 |
| Unchecked | IC50 | = | 7.0 | nM | 8.15 | Inhibition of soybean LOX using arachidonic acid as substrate incubated for 5 mi... | 34137625 |
| Prostaglandin G/H synthase 1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 1... | 34137625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Mus musculus | 12 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Unchecked | 6 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Prostaglandin G/H synthase 1 | 6 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Prostaglandin G/H synthase 2 | 6 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | ADMET | 5 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | Albumin | 4 |
| 34137625 | 10.1021/acs.jmedchem.1c00880 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine