Compound Detail
CHEMBL372790
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Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL372790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPXHECQVTSMOJN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.1
MW (Da)
6.96
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 6.1 | 6.1 | 800.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.3267 | 2000.0 | 3 |
| Blood CHEMBL613615 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosolic phospholipase A2 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay | 16392799 |
| Cytosolic phospholipase A2 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human cPLA2 alpha by GLU micelle assay | 17305324 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of TXB2 production in Sprague-Dawley rat whole blood | 16392799 |
| Blood | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of A-23187-stimulated TXB2 production in Sprague-Dawley rat whole blo... | 17305324 |
| Unchecked | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of LTB4 production in human whole blood | 16392799 |
| Unchecked | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of TXB2 production in human whole blood | 16392799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392799 | 10.1021/jm0507882 | Unchecked | 6 |
| 16392799 | 10.1021/jm0507882 | Rattus norvegicus | 2 |
| 16392799 | 10.1021/jm0507882 | Cytosolic phospholipase A2 | 1 |
| 17305324 | 10.1021/jm061131z | Cytosolic phospholipase A2 | 1 |
| 17305324 | 10.1021/jm061131z | Blood | 1 |
| 17305324 | 10.1021/jm061131z | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine