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Compound Detail

CHEMBL268905

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O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccccc3)cc2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268905
Phase Preclinical
Structure Type MOL
InChI Key SWCLXBYKQXAJGN-JIZJIGLTSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

721.8
MW (Da)
7.14
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H35N3O6S
MW 721.84
Aromatic Rings 5
Heavy Atoms 53
NP-Likeness -0.80

Activity Summary

IC50 8 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2
CHEMBL3816
 IC50 6.78 6.78 165.0 1
Cytosolic phospholipase A2 gamma
CHEMBL4834
 IC50 6.78 6.78 165.0 1
THP-1
CHEMBL614245
 IC50 6.43 6.33 370.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 IC50 = 165.0 nM 6.78 Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay) 10737736
Cytosolic phospholipase A2 gamma IC50 = 165.0 nM 6.78 Concentration required to inhibit human Cytosolic phospholipase A2 11229777
THP-1 IC50 = 370.0 nM 6.43 Effect of pyrrolidine derivatives on production of eicosanoids from THP-1 cells ... 10737736
THP-1 IC50 = 370.0 nM 6.43 Concentration required to inhibit production of LTC4 from THP-1 cells stimulated... 11229777
THP-1 IC50 = 410.0 nM 6.39 Effect on production of eicosanoids from THP-1 cells stimulated with A-23187 usi... 10737736
THP-1 IC50 = 410.0 nM 6.39 Concentration required to inhibit production of PGE-2 from THP-1 cells stimulate... 11229777
THP-1 IC50 = 670.0 nM 6.17 Inhibition of arachidonic acid production from THP-1 cells stimulated with A-231... 10737736
THP-1 IC50 = 670.0 nM 6.17 Concentration required to inhibit production of arachidonic acid from THP-1 cell... 11229777

Literature References

PubMed DOI Target Context # Activities
10737736 10.1021/jm9905155 THP-1 3
11229777 10.1016/s0960-894x(01)00003-8 THP-1 3
10737736 10.1021/jm9905155 Cytosolic phospholipase A2 1
11229777 10.1016/s0960-894x(01)00003-8 Cytosolic phospholipase A2 gamma 1

Data from ChEMBL 36 via Core Engine