Compound Detail

CHEMBL506163

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COc1ccc([C@]2(c3ccc(F)cc3)N=C(c3cc(C#N)ccn3)N[C@H]2C)cn1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL506163
Phase	Preclinical
Structure Type	MOL
InChI Key	CNFBQVVFEVRUMX-BADXIMCJSA-N
Parent Compound	CHEMBL1187514
Active Moiety	CHEMBL1187514

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

3.18

ALogP

HBA

HBD

83.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 5.2

Ki 1 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuropeptide Y receptor type 5 CHEMBL4561	Ki	8.96	8.96	1.1	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.2	5.2	6300.0	1

Parameter	Value	Units	Species
CL	44.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuropeptide Y receptor type 5	Ki	=	1.1	nM	8.96	Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expres...	19459652
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	6300.0	nM	5.2	Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4...	19459652

PubMed	DOI	Target Context	# Activities
19459652	10.1021/jm900110t	Neuropeptide Y receptor type 5	1
19459652	10.1021/jm900110t	Voltage-gated inwardly rectifying potassium channel KCNH2	1
19459652	10.1021/jm900110t	No relevant target	1
19459652	10.1021/jm900110t	Hepatocyte	1

Data from ChEMBL 36 via Core Engine