Compound Detail

CHEMBL5624654

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CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc(F)c(F)c3)C2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5624654
Phase	Preclinical
Structure Type	MOL
InChI Key	NBAGZIDDVAURDO-ZROIWOOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.5

MW (Da)

1.10

ALogP

HBA

HBD

95.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.99	5.99	1030.0	1
Dipeptidyl peptidase 4 CHEMBL284	IC50	5.67	5.67	2130.0	1
Alpha amylase CHEMBL6066863	IC50	4.74	4.74	18410.0	1
Unchecked CHEMBL612545	IC50	4.56	4.56	27340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	1030.0	nM	5.99	Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 m...	37393789
Dipeptidyl peptidase 4	IC50	=	2130.0	nM	5.67	Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by ...	37393789
Alpha amylase	IC50	=	18410.0	nM	4.74	Inhibition of alpha-amylase (unknown origin) using starch as substrate preincuba...	37393789
Unchecked	IC50	=	27340.0	nM	4.56	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