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Compound Detail

CHEMBL4593597

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O=C1NC(=O)/C(=C/c2ccc(-c3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4593597
Phase Preclinical
Structure Type MOL
InChI Key LRBVOQKEZQPBGV-BKUYFWCQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.9
MW (Da)
5.73
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16ClN3O2S
MW 445.93
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha glucosidase
CHEMBL3833502
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha glucosidase IC50 = 540.0 nM 6.27 Inhibition of alpha-glucosidase (unknown origin) 31112894

Literature References

PubMed DOI Target Context # Activities
31112894 10.1016/j.ejmech.2019.04.025 Alpha glucosidase 1

Data from ChEMBL 36 via Core Engine