Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5596000

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1-n1cc(CN2C(=O)S/C(=C\N(C)C)C2=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596000
Phase Preclinical
Structure Type MOL
InChI Key IAUDGPCBMLNWMW-UVTDQMKNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
1.87
ALogP
8
HBA
0
HBD
80.6
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 C16H17N5O3S
MW 359.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.96

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 5.685 65.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha amylase IC50 = 65.31 nM 7.18 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875
Alpha amylase IC50 = 65000.0 nM 4.19 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