Compound Detail
CHEMBL4865464
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Basic Information
| ChEMBL ID | CHEMBL4865464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOZDPSPDZPRLTR-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
2.97
ALogP
7
HBA
2
HBD
106.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.33
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.33 | 6.8133 | 47.0 | 3 |
| Mus musculus CHEMBL375 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 101.2 | mL.min-1.kg-1 | Mus musculus |
| F | 4.25 | % | Mus musculus |
| F | 1.5 | % | Rattus norvegicus |
| F | 4.87 | % | Macaca fascicularis |
| F | 74.0 | % | Canis lupus familiaris |
| Fu | 0.009 | - | Homo sapiens |
| Fu | 0.025 | - | Homo sapiens |
| T1/2 | 0.4633 | hr | Homo sapiens |
| T1/2 | 0.045 | hr | Mus musculus |
| T1/2 | 0.04 | hr | Homo sapiens |
| T1/2 | 0.03167 | hr | Mus musculus |
| T1/2 | 0.23 | hr | Mus musculus |
| T1/2 | 18.0 | hr | Homo sapiens |
| 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 | Ki | = | 12.0 | nM | 7.92 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as r... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 226.0 | nM | 6.65 | Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activi... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 346.0 | nM | 6.46 | Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated ... | 34279934 |
| Mus musculus | IC50 | = | 13000.0 | nM | 4.89 | Chemo-protective activity in C57BL/6J mouse model of spontaneous GI-tract tumor ... | 34279934 |
| Prostaglandin G/H synthase 1 | IC50 | = | 14100.0 | nM | 4.85 | Inhibition of COX1 (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 | 37 |
| 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 | Unchecked | 2 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine