Compound Detail

CHEMBL456419

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CC1(NCC(=O)N2C[C@H](F)C[C@@H]2C#N)CCN(S(C)(=O)=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL456419
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPUILNOHDOBYOB-VXGBXAGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.4

MW (Da)

-0.15

ALogP

HBA

HBD

93.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL3883	IC50	8.59	8.59	2.6	1
Dipeptidyl peptidase 4 CHEMBL284	IC50	8.21	8.21	6.2	1
Unchecked CHEMBL612545	IC50	8.14	8.14	7.3	1
Dipeptidyl peptidase 9 CHEMBL4793	IC50	7.0	7.0	100.0	1
Dipeptidyl peptidase 8 CHEMBL4657	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	2.6	nM	8.59	Inhibition of mouse DPP4	19217790
Dipeptidyl peptidase 4	IC50	=	6.2	nM	8.21	Inhibition of human DPP4	19217790
Unchecked	IC50	=	7.3	nM	8.14	Inhibition of dog DPP4	19217790
Dipeptidyl peptidase 9	IC50	=	100.0	nM	7.0	Inhibition of DPP9	19217790
Dipeptidyl peptidase 8	IC50	=	1700.0	nM	5.77	Inhibition of DPP8	19217790

PubMed	DOI	Target Context	# Activities
19217790	10.1016/j.bmc.2009.01.061	Dipeptidyl peptidase 4	2
19217790	10.1016/j.bmc.2009.01.061	Unchecked	1
19217790	10.1016/j.bmc.2009.01.061	Dipeptidyl peptidase 8	1
19217790	10.1016/j.bmc.2009.01.061	Dipeptidyl peptidase 9	1

Data from ChEMBL 36 via Core Engine