Compound Detail

CHEMBL1683105

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CN(C(=O)c1csnn1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683105
Phase	Preclinical
Structure Type	MOL
InChI Key	NDODKZUMWUDXJB-DJSGYFEHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

3.02

ALogP

HBA

HBD

72.1

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	6.92	6.92	120.0	1
Dipeptidyl peptidase 9 CHEMBL4793	IC50	4.92	4.92	12000.0	1
Dipeptidyl peptidase 2 CHEMBL3976	IC50	4.75	4.75	18000.0	1
Dipeptidyl peptidase 8 CHEMBL4657	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	120.0	nM	6.92	Inhibition of DPP4	21320777
Dipeptidyl peptidase 9	IC50	=	12000.0	nM	4.92	Inhibition of DPP9	21320777
Dipeptidyl peptidase 2	IC50	=	18000.0	nM	4.75	Inhibition of QPP	21320777
Dipeptidyl peptidase 8	IC50	=	70000.0	nM	4.16	Inhibition of DPP8	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