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Compound Detail

CHEMBL448073

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O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448073
Phase Preclinical
Structure Type MOL
InChI Key VMBXKJCIFLCWNO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.9
MW (Da)
3.94
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN2O4S2
MW 422.92
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.52

Activity Summary

Ki 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.16 6.16 696.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 696.0 nM 6.16 Inhibition of human intestinal CE-mediated O-nitrophenyl acetate hydrolysis by s... 19534556

Literature References

PubMed DOI Target Context # Activities
19534556 10.1021/jm9001296 Unchecked 1
19534556 10.1021/jm9001296 Liver carboxylesterase 1 1
19534556 10.1021/jm9001296 Acetylcholinesterase 1
19534556 10.1021/jm9001296 Cholinesterase 1

Data from ChEMBL 36 via Core Engine