Compound Detail

CHEMBL5630180

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CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5630180
Phase	Preclinical
Structure Type	MOL
InChI Key	BCWHINKEOIUUJT-QNGOZBTKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.6

MW (Da)

2.41

ALogP

HBA

HBD

104.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	6.71	6.71	197.0	1
Dipeptidyl peptidase 4 CHEMBL284	IC50	6.66	6.66	220.0	1
Alpha amylase CHEMBL6066863	IC50	6.05	6.05	890.0	1
Unchecked CHEMBL612545	IC50	5.91	5.91	1240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	197.0	nM	6.71	Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 m...	37393789
Dipeptidyl peptidase 4	IC50	=	220.0	nM	6.66	Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by ...	37393789
Alpha amylase	IC50	=	890.0	nM	6.05	Inhibition of alpha-amylase (unknown origin) using starch as substrate preincuba...	37393789
Unchecked	IC50	=	1240.0	nM	5.91	Inhibition of alpha-glucosidase (unknown origin) using P-NPG as substrate preinc...	37393789

PubMed	DOI	Target Context	# Activities
37393789	10.1016/j.ejmech.2023.115591	Dipeptidyl peptidase 4	1
37393789	10.1016/j.ejmech.2023.115591	Tyrosine-protein phosphatase non-receptor type 1	1
37393789	10.1016/j.ejmech.2023.115591	Alpha amylase	1
37393789	10.1016/j.ejmech.2023.115591	Unchecked	1

Data from ChEMBL 36 via Core Engine