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Compound Detail

CHEMBL511036

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N#Cc1cccc(CS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511036
Phase Preclinical
Structure Type MOL
InChI Key GITMCFDBUQMCIR-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 -1.13

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613615
 IC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood IC50 = 160.0 nM 6.8 Inhibition of TXB2 production in Sprague-Dawley rat whole blood 18498150
Unchecked IC50 = 300.0 nM 6.52 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