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Compound Detail

CHEMBL482847

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O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482847
Phase Preclinical
Structure Type MOL
InChI Key HYLMKZGTSAHCOL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

546.3
MW (Da)
4.81
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14Br2N2O4S2
MW 546.26
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

Ki 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.17 7.045 67.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 67.0 nM 7.17 Inhibition of human intestinal CE-mediated O-nitrophenyl acetate hydrolysis by s... 19534556
Unchecked Ki = 121.0 nM 6.92 Inhibition of human intestinal CE-mediated irinotecan hydrolysis 19534556

Literature References

PubMed DOI Target Context # Activities
19534556 10.1021/jm9001296 Unchecked 2
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