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Compound Detail

CHEMBL487102

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O=S(=O)(Nc1cc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487102
Phase Preclinical
Structure Type MOL
InChI Key ZIMPXBHJJUDPCH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

526.2
MW (Da)
5.90
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12Cl4N2O4S2
MW 526.25
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

Ki 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.34 6.34 455.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 455.0 nM 6.34 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