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Compound Detail

CHEMBL5402914

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NS(=O)(=O)c1ccc(Cc2nc(Cc3ccc(S(N)(=O)=O)cc3)nc(-c3cccc([N+](=O)[O-])c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402914
Phase Preclinical
Structure Type MOL
InChI Key UULFEVQYTLGOMJ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

540.6
MW (Da)
1.92
ALogP
9
HBA
2
HBD
202.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N6O6S2
MW 540.58
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 4.38
Ki 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41740.0 1
Unchecked
CHEMBL612545
 Ki 4.38 4.38 41740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 41740.0 nM 4.38 Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate by spec... 36680985
Unchecked Ki = 41740.0 nM 4.38 Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate assesse... 36680985

Literature References

PubMed DOI Target Context # Activities
36680985 10.1016/j.ejmech.2023.115119 Unchecked 2

Data from ChEMBL 36 via Core Engine