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Compound Detail

CHEMBL2064023

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CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(OC)c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064023
Phase Preclinical
Structure Type MOL
InChI Key HTRIQKHACZCHAF-UHFFFAOYSA-N
Parent Compound CHEMBL2079191
Active Moiety CHEMBL2079191
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.12
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.74
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 C19H21ClN2O3S
MW 392.91
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11.0 nM 7.96 Inhibition of swine H+/K+-ATPase after 30 mins by colorimetry 22512618

Literature References

PubMed DOI Target Context # Activities
22512618 10.1021/jm300318t Unchecked 1

Data from ChEMBL 36 via Core Engine