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Compound Detail

CHEMBL385730

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O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](S(c4ccccc4)(c4ccccc4)c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385730
Phase Preclinical
Structure Type MOL
InChI Key WNUUEYDASLQSKX-KWGCGFTRSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

838.0
MW (Da)
9.51
ALogP
6
HBA
2
HBD
112.7
PSA (Ų)
0.10
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 C48H37F2N3O5S2
MW 837.97
Aromatic Rings 6
Heavy Atoms 60
NP-Likeness -1.02

Activity Summary

IC50 8 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2 gamma
CHEMBL4834
 IC50 8.38 8.38 4.2 1
THP-1
CHEMBL614245
 IC50 7.85 7.69 14.0 3
Homo sapiens
CHEMBL372
 IC50 6.8 6.68 160.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 gamma IC50 = 4.2 nM 8.38 Concentration required to inhibit human Cytosolic phospholipase A2 11229777
THP-1 IC50 = 14.0 nM 7.85 Concentration required to inhibit production of LTC4 from THP-1 cells stimulated... 11229777
THP-1 IC50 = 24.0 nM 7.62 Concentration required to inhibit production of arachidonic acid from THP-1 cell... 11229777
THP-1 IC50 = 25.0 nM 7.6 Concentration required to inhibit production of PGE-2 from THP-1 cells stimulate... 11229777
Homo sapiens IC50 = 160.0 nM 6.8 Concentration required to inhibit production of TXB2 from whole blood stimulated... 11229777
Homo sapiens IC50 = 190.0 nM 6.72 Concentration required to inhibit production of arachidonic acid from whole bloo... 11229777
Homo sapiens IC50 = 200.0 nM 6.7 Concentration required to inhibit production of PGE-2 from whole blood stimulate... 11229777
Homo sapiens IC50 = 320.0 nM 6.5 Concentration required to inhibit production of LTB4 from whole blood stimulated... 11229777

Literature References

PubMed DOI Target Context # Activities
11229777 10.1016/s0960-894x(01)00003-8 Homo sapiens 5
11229777 10.1016/s0960-894x(01)00003-8 THP-1 3
11229777 10.1016/s0960-894x(01)00003-8 Cytosolic phospholipase A2 gamma 1

Data from ChEMBL 36 via Core Engine