Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3217003

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNCc1cc(-c2ccccc2C(F)(F)F)n(S(=O)(=O)c2cccnc2)c1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3217003
Phase Preclinical
Structure Type MOL
InChI Key OWGTVFJIDWCEMH-UHFFFAOYSA-N
Parent Compound CHEMBL2079383
Active Moiety CHEMBL2079383
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.53
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18Cl2F3N3O2S
MW 468.33
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.12 7.12 75.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 75.0 nM 7.12 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
22512618 10.1021/jm300318t No relevant target 1
22512618 10.1021/jm300318t Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine