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Compound Detail

CHEMBL5595454

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CC(C)c1ccc(-n2cc(CN3C(=O)S/C(=C\N(C)C)C3=O)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595454
Phase Preclinical
Structure Type MOL
InChI Key WKTCDDBAQXVIHF-WJDWOHSUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
2.99
ALogP
7
HBA
0
HBD
71.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O2S
MW 371.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.05

Activity Summary

IC50 2 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha amylase
CHEMBL6066863
 IC50 7.27 5.77 54.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha amylase IC50 = 53.95 nM 7.27 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875
Alpha amylase IC50 = 54000.0 nM 4.27 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