Compound Detail

CHEMBL96937

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CC(C)(C)NCC(=O)N1CCC[C@H]1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL96937
Phase	Preclinical
Structure Type	MOL
InChI Key	DAQJYQUHXSBGJM-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

209.3

MW (Da)

0.89

ALogP

HBA

HBD

56.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.0

IC50 1 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	Ki	8.0	8.0	10.0	1
Dipeptidyl peptidase 4 CHEMBL284	IC50	7.46	7.46	35.0	1
Dipeptidyl peptidase 9 CHEMBL4793	Ki	5.48	5.48	3300.0	1
Dipeptidyl peptidase 8 CHEMBL4657	Ki	4.91	4.91	12360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	Ki	=	10.0	nM	8.0	Inhibition of human DPP4 expressed in Caco-2 cells	17034148
Dipeptidyl peptidase 4	IC50	=	35.0	nM	7.46	Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic...	12801240
Dipeptidyl peptidase 9	Ki	=	3300.0	nM	5.48	Inhibition of DPP9	17034148
Dipeptidyl peptidase 8	Ki	=	12360.0	nM	4.91	Inhibition of DPP8	17034148

PubMed	DOI	Target Context	# Activities
12801240	10.1021/jm030091l	Dipeptidyl peptidase 4	1
17034148	10.1021/jm060777o	Dipeptidyl peptidase 4	1
17034148	10.1021/jm060777o	Dipeptidyl peptidase 8	1
17034148	10.1021/jm060777o	Dipeptidyl peptidase 9	1

Data from ChEMBL 36 via Core Engine