Compound Detail

CHEMBL4067185

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C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4067185
Phase	Preclinical
Structure Type	MOL
InChI Key	OABPNHDJHMUHTK-HVEDROQYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

578.6

MW (Da)

1.60

ALogP

HBA

HBD

162.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme CHEMBL2994	IC50	7.24	7.24	58.0	1
Dipeptidyl peptidase 4 CHEMBL4653	IC50	6.81	6.81	155.0	1
Angiotensin-converting enzyme CHEMBL1808	IC50	6.8	6.8	158.0	1
Dipeptidyl peptidase 4 CHEMBL3883	IC50	6.66	6.66	217.0	1
Dipeptidyl peptidase 4 CHEMBL284	IC50	6.59	6.59	255.0	1
Angiotensin-converting enzyme CHEMBL2625	IC50	6.48	6.48	334.0	1
Dipeptidyl peptidase 8 CHEMBL4657	IC50	4.57	4.57	27000.0	1
Prolyl endopeptidase CHEMBL3202	IC50	4.5	4.5	31600.0	1
Dipeptidyl peptidase 9 CHEMBL4793	IC50	4.36	4.36	44000.0	1

Parameter	Value	Units	Species
AUC	610.0	ng.hr.mL-1	Rattus norvegicus
AUC	1170.0	ng.hr.mL-1	Rattus norvegicus
Cmax	449.37	nM	Rattus norvegicus
Tmax	1.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme	IC50	=	58.0	nM	7.24	Inhibition of ob/ob mouse plasma ACE	28442252
Dipeptidyl peptidase 4	IC50	=	155.0	nM	6.81	Inhibition of Wistar rat plasma DPP4	28442252
Angiotensin-converting enzyme	IC50	=	158.0	nM	6.8	Inhibition of human plasma ACE	28442252
Dipeptidyl peptidase 4	IC50	=	217.0	nM	6.66	Inhibition of ob/ob mouse plasma DPP4	28442252
Dipeptidyl peptidase 4	IC50	=	255.0	nM	6.59	Inhibition of human plasma DPP4	28442252
Angiotensin-converting enzyme	IC50	=	334.0	nM	6.48	Inhibition of Wistar rat plasma ACE	28442252
Dipeptidyl peptidase 8	IC50	=	27000.0	nM	4.57	Inhibition of DPP8 (unknown origin)	28442252
Prolyl endopeptidase	IC50	=	31600.0	nM	4.5	Inhibition of PPCE (unknown origin)	28442252
Dipeptidyl peptidase 9	IC50	=	44000.0	nM	4.36	Inhibition of DPP9 (unknown origin)	28442252

PubMed	DOI	Target Context	# Activities
28442252	10.1016/j.bmcl.2017.04.036	Unchecked	12
28442252	10.1016/j.bmcl.2017.04.036	Rattus norvegicus	4
28442252	10.1016/j.bmcl.2017.04.036	Liver	4
28442252	10.1016/j.bmcl.2017.04.036	Plasma	3
28442252	10.1016/j.bmcl.2017.04.036	Angiotensin-converting enzyme	3
28442252	10.1016/j.bmcl.2017.04.036	Dipeptidyl peptidase 4	3
28442252	10.1016/j.bmcl.2017.04.036	Dipeptidyl peptidase 8	1
28442252	10.1016/j.bmcl.2017.04.036	Dipeptidyl peptidase 9	1
28442252	10.1016/j.bmcl.2017.04.036	Dipeptidyl peptidase 2	1
28442252	10.1016/j.bmcl.2017.04.036	Prolyl endopeptidase	1
28442252	10.1016/j.bmcl.2017.04.036	Neprilysin	1
28442252	10.1016/j.bmcl.2017.04.036	Aminopeptidase N	1
28442252	10.1016/j.bmcl.2017.04.036	Cytochrome P450 1A2	1
28442252	10.1016/j.bmcl.2017.04.036	Cytochrome P450 2C9	1
28442252	10.1016/j.bmcl.2017.04.036	Cytochrome P450 2C19	1
28442252	10.1016/j.bmcl.2017.04.036	Cytochrome P450 2D6	1
28442252	10.1016/j.bmcl.2017.04.036	Cytochrome P450 3A4	1
28442252	10.1016/j.bmcl.2017.04.036	ADMET	1

Data from ChEMBL 36 via Core Engine