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Compound Detail

CHEMBL5594825

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Cc1cc(C)cc(-n2cc(CN3C(=O)S/C(=C\N(C)C)C3=O)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594825
Phase Preclinical
Structure Type MOL
InChI Key IQVXTKJRBVHMCM-GDNBJRDFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.48
ALogP
7
HBA
0
HBD
71.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O2S
MW 357.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.01

Activity Summary

IC50 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha amylase
CHEMBL6066863
 IC50 7.18 5.68 65.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha amylase IC50 = 65.77 nM 7.18 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875
Alpha amylase IC50 = 66000.0 nM 4.18 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875

Literature References

PubMed DOI Target Context # Activities
38943875 10.1016/j.ejmech.2024.116623 Alpha amylase 2

Data from ChEMBL 36 via Core Engine