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Compound Detail

CHEMBL5591259

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CCCCn1cc(CN2C(=O)S/C(=C\N(C)C)C2=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591259
Phase Preclinical
Structure Type MOL
InChI Key HLBLPGOWTDTFRI-LUAWRHEFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
1.68
ALogP
7
HBA
0
HBD
71.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19N5O2S
MW 309.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -2.24

Activity Summary

IC50 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha amylase
CHEMBL6066863
 IC50 7.24 5.74 57.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha amylase IC50 = 57.54 nM 7.24 Inhibition of alpha-amylase (unknown origin) using 1% starch as substrate preinc... 38943875
Alpha amylase IC50 = 58000.0 nM 4.24 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