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Compound Detail

CHEMBL2377265

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COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)cc(C)cc1C

Basic Information

ChEMBL ID CHEMBL2377265
Phase Preclinical
Structure Type MOL
InChI Key MWMBWJGMBMRZGL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

339.8
MW (Da)
4.07
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18ClNO3S
MW 339.84
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.62

Activity Summary

Ki 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 4.48 4.48 33100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 33100.0 nM 4.48 Displacement of [3H] N-methylscopolamine from muscarinic acetylcholine receptor ... 23523385

Literature References

PubMed DOI Target Context # Activities
23523385 10.1016/j.bmc.2013.01.072 Unchecked 1

Data from ChEMBL 36 via Core Engine