Compound Detail

CHEMBL5624515

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O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5624515
Phase	Preclinical
Structure Type	MOL
InChI Key	BBDCFVIVCWDRRA-XHPQRKPJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

577.7

MW (Da)

3.84

ALogP

HBA

HBD

104.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	6.9	6.9	126.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	6.54	6.54	289.0	1
Alpha amylase CHEMBL6066863	IC50	6.43	6.43	367.0	1
Unchecked CHEMBL612545	IC50	6.22	6.22	598.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	126.0	nM	6.9	Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by ...	37393789
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	289.0	nM	6.54	Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 m...	37393789
Alpha amylase	IC50	=	367.0	nM	6.43	Inhibition of alpha-amylase (unknown origin) using starch as substrate preincuba...	37393789
Unchecked	IC50	=	598.0	nM	6.22	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