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Compound Detail

CHEMBL502125

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O=C(O)CCc1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502125
Phase Preclinical
Structure Type MOL
InChI Key PCLMGWKMKKTTQN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

707.3
MW (Da)
8.23
ALogP
5
HBA
2
HBD
97.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H39ClN2O5S
MW 707.29
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613615
 IC50 7.16 7.16 70.0 1
Unchecked
CHEMBL612545
 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 = 70.0 nM 7.16 Inhibition of TXB2 production in Sprague-Dawley rat whole blood 18498150
Unchecked IC50 = 190.0 nM 6.72 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