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Compound Detail

CHEMBL449770

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O=C(O)c1ccc(S(=O)(=O)CCc2c(CCNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449770
Phase Preclinical
Structure Type MOL
InChI Key REFGWQMELMZPRN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

796.2
MW (Da)
8.62
ALogP
6
HBA
2
HBD
122.5
PSA (Ų)
0.11
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 C39H33Cl3N2O6S2
MW 796.19
Aromatic Rings 6
Heavy Atoms 52
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1
Blood
CHEMBL613615
 IC50 6.82 6.82 150.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.0 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 = 20.0 nM 7.7 Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay 18498150
Blood IC50 = 150.0 nM 6.82 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