Compound Detail

CHEMBL5571680

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O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5571680
Phase	Preclinical
Structure Type	MOL
InChI Key	ILVDVSIGYIJHOG-DHDCSXOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

3.54

ALogP

HBA

HBD

100.8

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-glucosidase CHEMBL5291954	IC50	4.53	4.53	29280.0	1
PANC-1 CHEMBL614139	IC50	4.49	4.49	32040.0	1
No relevant target CHEMBL2362975	IC50	4.46	4.46	34930.0	1
Alpha-amylase CHEMBL3308960	IC50	4.37	4.37	42860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-glucosidase	IC50	=	29280.0	nM	4.53	Inhibition of yeast Alpha glucosidase 4-nitrophenyl-alpha-D-glucopyranoside incu...	38252989
PANC-1	IC50	=	32040.0	nM	4.49	Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth	38252989
No relevant target	IC50	=	34930.0	nM	4.46	Antioxidant activity assessed as DPPH radical scavenging activity measured for 3...	38252989
Alpha-amylase	IC50	=	42860.0	nM	4.37	Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincu...	38252989

PubMed	DOI	Target Context	# Activities
38252989	10.1016/j.ejmech.2024.116139	PANC-1	2
38252989	10.1016/j.ejmech.2024.116139	Alpha-glucosidase	1
38252989	10.1016/j.ejmech.2024.116139	Alpha-amylase	1
38252989	10.1016/j.ejmech.2024.116139	No relevant target	1

Data from ChEMBL 36 via Core Engine