Compound Detail

CHEMBL22310

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N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL22310
Phase	Preclinical
Structure Type	MOL
InChI Key	QTZTUCOZZMQUFY-MJFSBKNWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

1.70

ALogP

HBA

HBD

92.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.32

Ki 2 meas. best 4.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	7.32	7.32	48.0	3
Dipeptidyl peptidase 8 CHEMBL4657	IC50	6.0	6.0	993.0	2
Dipeptidyl peptidase 9 CHEMBL4793	IC50	5.57	5.57	2720.0	2
Dipeptidyl peptidase 2 CHEMBL3976	IC50	4.92	4.92	12000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	4.31	4.31	49000.0	2

Parameter	Value	Units	Species
CL	24.0	mL.min-1.kg-1	Rattus norvegicus
CL	9.1	mL.min-1.kg-1	Canis lupus familiaris
Cmax	400.0	nM	Rattus norvegicus
Cmax	1000.0	nM	Canis lupus familiaris
F	53.0	%	Rattus norvegicus
F	75.0	%	Canis lupus familiaris
F	55.0	%	Rattus norvegicus
F	75.0	%	Canis lupus familiaris
T1/2	1.6	hr	Rattus norvegicus
T1/2	5.9	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	48.0	nM	7.32	Inhibitory activity against human Dipeptidylpeptidase IV	14980678
Dipeptidyl peptidase 4	IC50	=	48.0	nM	7.32	Inhibitory concentration against dipeptidylpeptidase IV was determined	15863311
Dipeptidyl peptidase 4	IC50	=	48.0	nM	7.32	Inhibition of DPP4	19217790
Dipeptidyl peptidase 8	IC50	=	993.0	nM	6.0	Inhibitory concentration against dipeptidylpeptidase 8 was determined	15863311
Dipeptidyl peptidase 8	IC50	=	993.0	nM	6.0	Inhibition of DPP8	19217790
Dipeptidyl peptidase 9	IC50	=	2720.0	nM	5.57	Inhibitory concentration against dipeptidylpeptidase 9 was determined	15863311
Dipeptidyl peptidase 9	IC50	=	2720.0	nM	5.57	Inhibition of DPP9	19217790
Dipeptidyl peptidase 2	IC50	=	12000.0	nM	4.92	Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzym...	14980678
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	49000.0	nM	4.31	Binding affinity towards human ERG potassium ion channel was determined	14980678
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	49000.0	nM	4.31	Inhibition of human ERG	19217790

PubMed	DOI	Target Context	# Activities
14980678	10.1016/j.bmcl.2003.12.040	Rattus norvegicus	5
14980678	10.1016/j.bmcl.2003.12.040	Canis familiaris	5
14980678	10.1016/j.bmcl.2003.12.040	Dipeptidyl peptidase 4	1
14980678	10.1016/j.bmcl.2003.12.040	Dipeptidyl peptidase 2	1
14980678	10.1016/j.bmcl.2003.12.040	Voltage-gated inwardly rectifying potassium channel KCNH2	1
15863311	10.1016/j.bmcl.2005.03.055	Dipeptidyl peptidase 4	1
15863311	10.1016/j.bmcl.2005.03.055	Dipeptidyl peptidase 8	1
15863311	10.1016/j.bmcl.2005.03.055	Dipeptidyl peptidase 9	1
19217790	10.1016/j.bmc.2009.01.061	Dipeptidyl peptidase 4	1
19217790	10.1016/j.bmc.2009.01.061	Voltage-gated inwardly rectifying potassium channel KCNH2	1
19217790	10.1016/j.bmc.2009.01.061	Rattus norvegicus	1
19217790	10.1016/j.bmc.2009.01.061	Canis familiaris	1
19217790	10.1016/j.bmc.2009.01.061	Mus musculus	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