Compound Detail

CHEMBL5630880

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O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5630880
Phase	Preclinical
Structure Type	MOL
InChI Key	JODJIBKPVMQGMZ-NVNXTCNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.4

MW (Da)

2.82

ALogP

HBA

HBD

91.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.36	5.36	4390.0	1
Dipeptidyl peptidase 4 CHEMBL284	IC50	5.1	5.1	8010.0	1
Alpha amylase CHEMBL6066863	IC50	4.55	4.55	28000.0	1
Unchecked CHEMBL612545	IC50	4.08	4.08	83230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	4390.0	nM	5.36	Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 m...	37393789
Dipeptidyl peptidase 4	IC50	=	8010.0	nM	5.1	Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by ...	37393789
Alpha amylase	IC50	=	28000.0	nM	4.55	Inhibition of alpha-amylase (unknown origin) using starch as substrate preincuba...	37393789
Unchecked	IC50	=	83230.0	nM	4.08	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