Compound Detail

CHEMBL277693

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N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL277693
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMAHAONSAMATES-TVFCKZIOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.5

MW (Da)

2.37

ALogP

HBA

HBD

84.7

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.06

Ki 1 meas. best 4.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	7.06	7.06	88.0	1
Dipeptidyl peptidase 2 CHEMBL3976	IC50	5.46	5.46	3500.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	88.0	nM	7.06	Inhibitory activity against human Dipeptidylpeptidase IV	14980678
Dipeptidyl peptidase 2	IC50	=	3500.0	nM	5.46	Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzym...	14980678
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	43000.0	nM	4.37	Binding affinity towards human ERG potassium ion channel was determined	14980678

PubMed	DOI	Target Context	# Activities
14980678	10.1016/j.bmcl.2003.12.040	Dipeptidyl peptidase 4	1
14980678	10.1016/j.bmcl.2003.12.040	Dipeptidyl peptidase 2	1
14980678	10.1016/j.bmcl.2003.12.040	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine