Compound Detail

CHEMBL3084953

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N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(I)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3084953
Phase	Preclinical
Structure Type	MOL
InChI Key	VVVGZTGKMJOGEW-NOLJZWGESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.4

MW (Da)

2.83

ALogP

HBA

HBD

87.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.0

Ki 1 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	8.0	8.0	10.0	1
Dipeptidyl peptidase 2 CHEMBL3976	IC50	6.68	6.68	210.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.72	5.72	1900.0	1

Parameter	Value	Units	Species
CL	74.0	mL.min-1.kg-1	Rattus norvegicus
F	12.0	%	Rattus norvegicus
T1/2	2.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	10.0	nM	8.0	Inhibitory activity against dipeptidylpeptidase IV.	14684294
Dipeptidyl peptidase 2	IC50	=	210.0	nM	6.68	Inhibitory activity against quiescent cell prolyl peptidase (QPP).	14684294
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	1900.0	nM	5.72	Binding affinity for Potassium channel HERG Kv11.1	14684294

PubMed	DOI	Target Context	# Activities
14684294	10.1016/j.bmcl.2003.10.016	Rattus norvegicus	3
14684294	10.1016/j.bmcl.2003.10.016	Dipeptidyl peptidase 4	1
14684294	10.1016/j.bmcl.2003.10.016	Dipeptidyl peptidase 2	1
14684294	10.1016/j.bmcl.2003.10.016	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine