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Compound Detail

CHEMBL364141

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O=C(O)c1ccccc1S(=O)(=O)n1c2ccccc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364141
Phase Preclinical
Structure Type MOL
InChI Key WVHKYPINALNKJJ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.73
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13NO4S
MW 351.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty acid-binding protein, adipocyte
CHEMBL2083
 IC50 5.37 5.37 4300.0 2
Fatty acid-binding protein 5
CHEMBL3674
 IC50 5.37 4.97 4300.0 3
Fatty acid-binding protein, heart
CHEMBL3344
 IC50 4.38 4.38 42000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty acid-binding protein, adipocyte IC50 = 4300.0 nM 5.37 In vitro inhibitory concentration against adipocyte fatty acid binding protein(A... 15357969
Fatty acid-binding protein, adipocyte IC50 = 4300.0 nM 5.37 Inhibition of FABP4 (unknown origin) by fluorescence polarization assay 28738306
Fatty acid-binding protein 5 IC50 = 4300.0 nM 5.37 Inhibition of FABP5 (unknown origin) 38525852
Fatty acid-binding protein 5 IC50 = 17000.0 nM 4.77 In vitro inhibitory concentration against epithelial fatty acid binding protein(... 15357969
Fatty acid-binding protein 5 IC50 = 17000.0 nM 4.77 Inhibition of FABP5 (unknown origin) by fluorescence polarization assay 28738306
Fatty acid-binding protein, heart IC50 = 42000.0 nM 4.38 In vitro inhibitory concentration against heart and muscle fatty acid binding pr... 15357969
Fatty acid-binding protein, heart IC50 = 42000.0 nM 4.38 Inhibition of FABP3 (unknown origin) by fluorescence polarization assay 28738306

Literature References

PubMed DOI Target Context # Activities
15357969 10.1016/j.bmcl.2004.06.057 Fatty acid-binding protein, adipocyte 1
15357969 10.1016/j.bmcl.2004.06.057 Fatty acid-binding protein, heart 1
15357969 10.1016/j.bmcl.2004.06.057 Fatty acid-binding protein 5 1
15357969 10.1016/j.bmcl.2004.06.057 Fatty acid-binding protein, intestinal 1
28738306 10.1016/j.ejmech.2017.07.022 Fatty acid-binding protein, heart 1
28738306 10.1016/j.ejmech.2017.07.022 Fatty acid-binding protein, adipocyte 1
28738306 10.1016/j.ejmech.2017.07.022 Fatty acid-binding protein 5 1
38525852 10.1021/acs.jmedchem.4c00086 Fatty acid-binding protein 5 1

Data from ChEMBL 36 via Core Engine