Compound Detail

CHEMBL2086614

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N#C[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2086614
Phase	Preclinical
Structure Type	MOL
InChI Key	KWGXYCJEZYYYBT-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.3

MW (Da)

2.73

ALogP

HBA

HBD

73.2

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	8.42	8.42	3.8	2

Parameter	Value	Units	Species
AUC	6890.0	ng.hr.mL-1	Mus musculus
AUC	17400.0	ng.hr.mL-1	Mus musculus
Cmax	16697.8	nM	Mus musculus
F	63.1	%	Mus musculus
F	63.1	%	Mus musculus
T1/2	0.99	hr	Mus musculus
Tmax	0.28	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	3.8	nM	8.42	Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pr...	22503246
Dipeptidyl peptidase 4	IC50	=	3.8	nM	8.42	Inhibition of DPP-4 (unknown origin)	34428715

PubMed	DOI	Target Context	# Activities
22503246	10.1016/j.bmcl.2012.03.078	Mus musculus	11
22503246	10.1016/j.bmcl.2012.03.078	Unchecked	3
34428715	10.1016/j.bmc.2021.116354	ADMET	2
22503246	10.1016/j.bmcl.2012.03.078	Dipeptidyl peptidase 4	1
34428715	10.1016/j.bmc.2021.116354	Dipeptidyl peptidase 4	1

Data from ChEMBL 36 via Core Engine