Compound Detail
CHEMBL505164
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Cc1ccccc1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL505164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYUFSRHVBMKCNP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
691.3
MW (Da)
8.78
ALogP
4
HBA
2
HBD
88.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613615 | IC50 | 7.7 | 7.65 | 20.0 | 2 |
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 20.0 | nM | 7.7 | Inhibition of TXB2 production in Sprague-Dawley rat whole blood | 18498150 |
| Blood | IC50 | = | 25.0 | nM | 7.6 | Inhibition of A23187-induced TBX2 release in Sprague-Dawley rat whole blood | 19178292 |
| Cytosolic phospholipase A2 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human cytosolic PLA2alpha by GLU micelle assay | 19178292 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay | 18498150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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