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Compound Detail

CHEMBL363032

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O=C(O)c1sccc1S(=O)(=O)n1c2ccccc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363032
Phase Preclinical
Structure Type MOL
InChI Key MSZGQUMLLPVAPJ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.79
ALogP
5
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 C17H11NO4S2
MW 357.41
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.06

Activity Summary

IC50 8 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty acid-binding protein, adipocyte
CHEMBL2083
 IC50 5.96 5.96 1100.0 2
Fatty acid-binding protein 5
CHEMBL3674
 IC50 5.96 5.3467 1100.0 3
Fatty acid-binding protein, heart
CHEMBL3344
 IC50 5.0 5.0 9900.0 2
Fatty acid-binding protein, intestinal
CHEMBL4879
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty acid-binding protein, adipocyte IC50 = 1100.0 nM 5.96 In vitro inhibitory concentration against adipocyte fatty acid binding protein(A... 15357969
Fatty acid-binding protein, adipocyte IC50 = 1100.0 nM 5.96 Inhibition of FABP4 (unknown origin) by fluorescence polarization assay 28738306
Fatty acid-binding protein 5 IC50 = 1100.0 nM 5.96 Inhibition of FABP5 (unknown origin) 38525852
Fatty acid-binding protein 5 IC50 = 9100.0 nM 5.04 In vitro inhibitory concentration against epithelial fatty acid binding protein(... 15357969
Fatty acid-binding protein 5 IC50 = 9100.0 nM 5.04 Inhibition of FABP5 (unknown origin) by fluorescence polarization assay 28738306
Fatty acid-binding protein, heart IC50 = 9900.0 nM 5.0 In vitro inhibitory concentration against heart and muscle fatty acid binding pr... 15357969
Fatty acid-binding protein, heart IC50 = 9900.0 nM 5.0 Inhibition of FABP3 (unknown origin) by fluorescence polarization assay 28738306
Fatty acid-binding protein, intestinal IC50 = 42000.0 nM 4.38 In vitro inhibitory concentration against intestinal fatty acid binding protein(... 15357969

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