Compound Detail

CHEMBL1682975

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CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1682975
Phase	Preclinical
Structure Type	MOL
InChI Key	PYXREBXMIVNEAI-FQELHTAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

3.71

ALogP

HBA

HBD

63.4

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	6.85	6.85	140.0	1
Dipeptidyl peptidase 2 CHEMBL3976	IC50	4.7	4.7	20000.0	1
Dipeptidyl peptidase 8 CHEMBL4657	IC50	4.21	4.21	61000.0	1
Dipeptidyl peptidase 9 CHEMBL4793	IC50	4.21	4.21	62000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	140.0	nM	6.85	Inhibition of DPP4	21320777
Dipeptidyl peptidase 2	IC50	=	20000.0	nM	4.7	Inhibition of QPP	21320777
Dipeptidyl peptidase 8	IC50	=	61000.0	nM	4.21	Inhibition of DPP8	21320777
Dipeptidyl peptidase 9	IC50	=	62000.0	nM	4.21	Inhibition of DPP9	21320777

PubMed	DOI	Target Context	# Activities
21320777	10.1016/j.bmcl.2010.12.060	Dipeptidyl peptidase 4	1
21320777	10.1016/j.bmcl.2010.12.060	Dipeptidyl peptidase 2	1
21320777	10.1016/j.bmcl.2010.12.060	Dipeptidyl peptidase 8	1
21320777	10.1016/j.bmcl.2010.12.060	Dipeptidyl peptidase 9	1
21320777	10.1016/j.bmcl.2010.12.060	Prolyl endopeptidase FAP	1

Data from ChEMBL 36 via Core Engine