Compound Detail
CHEMBL49319
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Basic Information
| ChEMBL ID | CHEMBL49319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBRHLLDONLJRFT-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
3.32
ALogP
5
HBA
1
HBD
76.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.41 | 6.0767 | 390.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.54 | mL.min-1.kg-1 | Mus musculus |
| F | 75.0 | % | Rattus norvegicus |
| T1/2 | 12.0 | hr | Rattus norvegicus |
| T1/2 | 3.067 | hr | Homo sapiens |
| T1/2 | 3.067 | hr | Mus musculus |
| T1/2 | 6.183 | hr | Homo sapiens |
| T1/2 | 6.183 | hr | Mus musculus |
| T1/2 | 38.5 | hr | Mus musculus |
| Tmax | 0.25 | 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 | = | 390.0 | nM | 6.41 | Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activi... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay | 10397507 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as r... | 34279934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34279934 | 10.1021/acs.jmedchem.1c00890 | ADMET | 11 |
| 10397507 | 10.1016/s0960-894x(99)00264-4 | Rattus norvegicus | 4 |
| 10397507 | 10.1016/s0960-894x(99)00264-4 | Prostaglandin G/H synthase 2 | 2 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Prostaglandin G/H synthase 2 | 2 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Prostaglandin G/H synthase 1 | 2 |
| 10397507 | 10.1016/s0960-894x(99)00264-4 | Prostaglandin G/H synthase 1 | 1 |
| 10397507 | 10.1016/s0960-894x(99)00264-4 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine