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Compound Detail

CHEMBL505012

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Cc1cccc(C)c1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL505012
Phase Preclinical
Structure Type MOL
InChI Key MXWYRTXAWXKUSG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

707.3
MW (Da)
8.53
ALogP
5
HBA
2
HBD
97.6
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 C41H39ClN2O5S
MW 707.29
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
Blood
CHEMBL613615
 IC50 7.52 7.52 30.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay 18498150
Blood IC50 = 30.0 nM 7.52 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
18498150 10.1021/jm701467e Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine