Compound Detail
CHEMBL468442
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COc1ccc(OC)c(SCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL468442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKIRDYRVQPMVQQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
771.4
MW (Da)
8.48
ALogP
8
HBA
2
HBD
116.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613615 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 300.0 | nM | 6.52 | Inhibition of A23187-induced TBX2 release in Sprague-Dawley rat whole blood | 19178292 |
| Cytosolic phospholipase A2 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of human cytosolic PLA2alpha by GLU micelle assay | 19178292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19178292 | 10.1021/jm8009876 | Cytosolic phospholipase A2 | 1 |
| 19178292 | 10.1021/jm8009876 | Blood | 1 |
Data from ChEMBL 36 via Core Engine