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Compound Detail

CHEMBL303307

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CONC(=O)CC1=C(C)/C(=C/c2ccc([S+](C)[O-])cc2)c2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303307
Phase Preclinical
Structure Type MOL
InChI Key LPKYUGWFGNHHKX-ZDLGFXPLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
3.96
ALogP
3
HBA
1
HBD
61.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FNO3S
MW 385.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 26000.0 nM 4.58 Inhibition of 5-lipoxygenase in intact RBL-1 cell line 2115586

Literature References

PubMed DOI Target Context # Activities
2115586 10.1021/jm00170a004 Cyclooxygenase 1
2115586 10.1021/jm00170a004 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine