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Compound Detail

CHEMBL506152

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O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3cccnc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506152
Phase Preclinical
Structure Type MOL
InChI Key XOJHIEYLOOLAQH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

680.2
MW (Da)
7.31
ALogP
6
HBA
2
HBD
110.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H34ClN3O5S
MW 680.23
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -0.99

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.66 6.66 220.0 1
Blood
CHEMBL613615
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 220.0 nM 6.66 Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay 18498150
Blood IC50 = 360.0 nM 6.44 Inhibition of TXB2 production in Sprague-Dawley rat whole blood 18498150

Literature References

PubMed DOI Target Context # Activities
18498150 10.1021/jm701467e Unchecked 1
18498150 10.1021/jm701467e Blood 1

Data from ChEMBL 36 via Core Engine