Compound Detail

CHEMBL2441844

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Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2441844
Phase	Preclinical
Structure Type	MOL
InChI Key	GQGRTDFKONOVAH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.2

MW (Da)

2.86

ALogP

HBA

HBD

96.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 9 CHEMBL4793	Ki	9.05	9.05	0.9	1
Dipeptidyl peptidase 8 CHEMBL4657	Ki	9.0	8.8	1.0	2
Dipeptidyl peptidase 4 CHEMBL284	Ki	8.77	8.365	1.7	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 9	Ki	=	0.9	nM	9.05	Inhibition of DPP9 (unknown origin)	23964740
Dipeptidyl peptidase 8	Ki	=	1.0	nM	9.0	Inhibition of DPP8 (unknown origin)	23964740
Dipeptidyl peptidase 4	Ki	=	1.7	nM	8.77	Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi...	23964740
Dipeptidyl peptidase 8	Ki	=	2.5	nM	8.6	Inhibition of DPP8 (unknown origin)	23964740
Dipeptidyl peptidase 4	Ki	=	11.0	nM	7.96	Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi...	23964740

PubMed	DOI	Target Context	# Activities
23964740	10.1021/jm4008906	Cytochrome P450 3A4	2
23964740	10.1021/jm4008906	Voltage-gated inwardly rectifying potassium channel KCNH2	2
23964740	10.1021/jm4008906	Dipeptidyl peptidase 9	2
23964740	10.1021/jm4008906	Dipeptidyl peptidase 8	2
23964740	10.1021/jm4008906	Dipeptidyl peptidase 4	2
23964740	10.1021/jm4008906	Liver	1

Data from ChEMBL 36 via Core Engine