Compound Detail
CHEMBL453714
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O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CSc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
Basic Information
| ChEMBL ID | CHEMBL453714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUMPZQXIDXLIHI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
711.3
MW (Da)
8.46
ALogP
6
HBA
2
HBD
97.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613615 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 75.0 | nM | 7.12 | Inhibition of A23187-induced TBX2 release in Sprague-Dawley rat whole blood | 19178292 |
| Cytosolic phospholipase A2 | IC50 | = | 190.0 | nM | 6.72 | 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