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Compound Detail

CHEMBL498953

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N#Cc1ccccc1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498953
Phase Preclinical
Structure Type MOL
InChI Key WSWJZMPSIAPEKV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

704.2
MW (Da)
7.79
ALogP
6
HBA
2
HBD
121.4
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 C40H34ClN3O5S
MW 704.25
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.22 7.22 60.0 1
Blood
CHEMBL613615
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay 18498150
Blood IC50 = 70.0 nM 7.16 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