Compound Detail

CHEMBL2086613

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N#Cc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C#N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2086613
Phase	Preclinical
Structure Type	MOL
InChI Key	KXOLAMRLZKEOMJ-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

1.58

ALogP

HBA

HBD

97.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	8.64	8.64	2.3	2

Parameter	Value	Units	Species
AUC	14300.0	ng.hr.mL-1	Mus musculus
AUC	54000.0	ng.hr.mL-1	Mus musculus
Cmax	22876.66	nM	Mus musculus
F	72.5	%	Mus musculus
F	72.5	%	Mus musculus
T1/2	7.99	hr	Mus musculus
Tmax	0.29	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	2.3	nM	8.64	Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pr...	22503246
Dipeptidyl peptidase 4	IC50	=	2.3	nM	8.64	Inhibition of DPP-4 (unknown origin)	34428715

PubMed	DOI	Target Context	# Activities
22503246	10.1016/j.bmcl.2012.03.078	Mus musculus	13
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