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Compound Detail

CHEMBL498828

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CN(CCc1c(CCNS(=O)(=O)Cc2ccccc2)n(C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc12)c1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498828
Phase Preclinical
Structure Type MOL
InChI Key ANFXRSPEUGAOQI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

692.3
MW (Da)
7.97
ALogP
5
HBA
2
HBD
91.6
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 C40H38ClN3O4S
MW 692.28
Aromatic Rings 6
Heavy Atoms 49
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613615
 IC50 5.75 5.75 1800.0 1
Unchecked
CHEMBL612545
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood IC50 = 1800.0 nM 5.75 Inhibition of TXB2 production in Sprague-Dawley rat whole blood 18498150
Unchecked IC50 = 4300.0 nM 5.37 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

Data from ChEMBL 36 via Core Engine