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Compound Detail

CHEMBL2064165

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CNCc1cc(-c2ccccc2CO)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064165
Phase Preclinical
Structure Type MOL
InChI Key CGQUGXZZFYGSTR-WLHGVMLRSA-N
Parent Compound CHEMBL2079196
Active Moiety CHEMBL2079196
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.00
ALogP
6
HBA
2
HBD
84.2
PSA (Ų)
0.70
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 C22H23N3O7S
MW 473.51
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2200.0 nM 5.66 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