Compound Detail
CHEMBL4870569
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Basic Information
| ChEMBL ID | CHEMBL4870569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IROXGRQWHAFNLL-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.12
ALogP
7
HBA
2
HBD
106.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.43 | 7.0633 | 37.0 | 3 |
| Mus musculus CHEMBL375 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.4 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.005 | - | Homo sapiens |
| Fu | 0.055 | - | Homo sapiens |
| T1/2 | 39.0 | 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 | = | 3.0 | nM | 8.52 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as r... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activi... | 34279934 |
| Prostaglandin G/H synthase 2 | IC50 | = | 146.0 | nM | 6.84 | Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated ... | 34279934 |
| Mus musculus | IC50 | = | 5500.0 | nM | 5.26 | 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 | 9 |
| 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 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine