Compound Detail
CHEMBL373778
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O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
Basic Information
| ChEMBL ID | CHEMBL373778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRFCFORIRNDBEX-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
679.2
MW (Da)
7.91
ALogP
5
HBA
2
HBD
97.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.96 | 6.9467 | 110.0 | 3 |
| Blood CHEMBL613615 | IC50 | 6.92 | 6.92 | 120.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 69.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 69.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 69.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
| F | 3.9 | % | Rattus norvegicus |
| F | 3.9 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosolic phospholipase A2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human cPLA2 alpha by GLU micelle assay | 17305324 |
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human cPLA2-alpha assessed as cleavage of 7-hydroxycoumarinyl-gamm... | 17998165 |
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay | 18498150 |
| Cytosolic phospholipase A2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human cytosolic PLA2alpha by GLU micelle assay | 19178292 |
| Blood | IC50 | = | 120.0 | nM | 6.92 | Inhibition of A-23187-stimulated TXB2 production in Sprague-Dawley rat whole blo... | 17305324 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of cPLA2-alpha in Sprague-Dawley rat whole blood assay in presence of... | 17998165 |
| Blood | IC50 | = | 120.0 | nM | 6.92 | Inhibition of TXB2 production in Sprague-Dawley rat whole blood | 18498150 |
| Blood | IC50 | = | 120.0 | nM | 6.92 | Inhibition of A23187-induced TBX2 release in Sprague-Dawley rat whole blood | 19178292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17305324 | 10.1021/jm061131z | Rattus norvegicus | 3 |
| 17998165 | 10.1016/j.bmc.2007.10.060 | Unchecked | 2 |
| 17998165 | 10.1016/j.bmc.2007.10.060 | Rattus norvegicus | 2 |
| 17305324 | 10.1021/jm061131z | Cytosolic phospholipase A2 | 1 |
| 17305324 | 10.1021/jm061131z | Blood | 1 |
| 18498150 | 10.1021/jm701467e | Unchecked | 1 |
| 18498150 | 10.1021/jm701467e | Blood | 1 |
| 18498150 | 10.1021/jm701467e | Rattus norvegicus | 1 |
| 19178292 | 10.1021/jm8009876 | Cytosolic phospholipase A2 | 1 |
| 19178292 | 10.1021/jm8009876 | Blood | 1 |
Data from ChEMBL 36 via Core Engine