Compound Detail
CHEMBL4848190
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Basic Information
| ChEMBL ID | CHEMBL4848190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJBKMIXLHYBCCH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
2.86
ALogP
5
HBA
1
HBD
76.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.02 | 5.755 | 950.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.6 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.145 | hr | Homo sapiens |
| T1/2 | 0.22 | hr | Mus musculus |
| T1/2 | 1.403 | hr | Homo sapiens |
| T1/2 | 0.05333 | hr | Mus musculus |
| T1/2 | 0.32 | 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 | = | 950.0 | nM | 6.02 | Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as r... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 3240.0 | nM | 5.49 | Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activi... | 34279934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34279934 | 10.1021/acs.jmedchem.1c00890 | ADMET | 11 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Prostaglandin G/H synthase 2 | 2 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Prostaglandin G/H synthase 1 | 2 |
Data from ChEMBL 36 via Core Engine