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Compound Detail

CHEMBL2064033

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CNCc1cc(-c2cccc(F)c2)n(S(=O)(=O)c2cccnc2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064033
Phase Preclinical
Structure Type MOL
InChI Key VVDSSIJHIQIKJV-UHFFFAOYSA-N
Parent Compound CHEMBL2079247
Active Moiety CHEMBL2079247
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.65
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.77
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 C17H17ClFN3O2S
MW 381.86
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20.0 nM 7.7 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