Compound Detail
CHEMBL4857474
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Basic Information
| ChEMBL ID | CHEMBL4857474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYFPVPNDUPZXJW-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
1.61
ALogP
8
HBA
3
HBD
144.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.64
Ki 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.64 | 6.0433 | 230.0 | 3 |
| Mus musculus CHEMBL375 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.002 | - | Homo sapiens |
| Fu | 0.075 | - | Homo sapiens |
| T1/2 | 23.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | Ki | = | 19.0 | nM | 7.72 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as r... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activi... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 7232.0 | nM | 5.14 | Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated ... | 34279934 |
| Mus musculus | IC50 | = | 14000.0 | nM | 4.85 | Chemo-protective activity in C57BL/6J mouse model of spontaneous GI-tract tumor ... | 34279934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34279934 | 10.1021/acs.jmedchem.1c00890 | ADMET | 8 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Prostaglandin G/H synthase 2 | 5 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Mus musculus | 4 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Prostaglandin G/H synthase 1 | 3 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine