Compound Detail

CHEMBL604798

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Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL604798
Phase	Preclinical
Structure Type	MOL
InChI Key	BSNKYWSMUAGMDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

258.3

MW (Da)

1.82

ALogP

HBA

HBD

45.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H18N4O
MW	258.32
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-0.92

Activity Summary

Ki 10 meas. best 7.87

IC50 2 meas. best 8.3

EC50 1 meas. best 6.61

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 3A CHEMBL1899	IC50	8.3	8.3	5.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	Ki	7.87	7.87	13.5	1
Unchecked CHEMBL612545	Ki	7.87	7.87	13.5	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	7.79	7.79	16.4	1
Unchecked CHEMBL612545	EC50	6.61	6.61	244.0	1
5-hydroxytryptamine receptor 3A CHEMBL4972	Ki	6.57	6.57	269.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	5.87	5.87	1350.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.52	5.52	3000.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.28	5.28	5200.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	5.27	5.27	5370.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.08	5.08	8300.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	4.85	4.85	14000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.4	4.4	40000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	73.0	%	Rattus norvegicus
Fu	0.0078	-	Rattus norvegicus
T1/2	2.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 3A	IC50	=	5.0	nM	8.3	Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells...	20043678
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	13.5	nM	7.87	Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expre...	20043678
Unchecked	Ki	=	13.5	nM	7.87	Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7* nAC...	26840365
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	16.4	nM	7.79	Displacement of [125I]BTX from human alpha7 nicotinic acetylcholine receptor exp...	20043678
Unchecked	EC50	=	244.0	nM	6.61	Agonist activity at human alpha7 nAChR/mouse 5HT3 chimeric receptor expressed in...	20043678
5-hydroxytryptamine receptor 3A	Ki	=	269.0	nM	6.57	Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells	20043678
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	1350.0	nM	5.87	Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate	20043678
Muscarinic acetylcholine receptor M4	Ki	=	3000.0	nM	5.52	Inhibition of muscarinic M4 receptor	20043678
Muscarinic acetylcholine receptor M5	Ki	=	5200.0	nM	5.28	Inhibition of muscarinic M5 receptor	20043678
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	5370.0	nM	5.27	Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in IMR32 cells	20043678
Muscarinic acetylcholine receptor M3	Ki	=	8300.0	nM	5.08	Inhibition of muscarinic M3 receptor	20043678
Muscarinic acetylcholine receptor M1	Ki	=	14000.0	nM	4.85	Inhibition of muscarinic M1 receptor	20043678
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	40000.0	nM	4.4	Inhibition of human ERG	20043678

Literature References

PubMed	DOI	Target Context	# Activities
20043678	10.1021/jm9015075	Rattus norvegicus	10
20043678	10.1021/jm9015075	Neuronal acetylcholine receptor subunit alpha-7	3
20043678	10.1021/jm9015075	5-hydroxytryptamine receptor 3A	2
20043678	10.1021/jm9015075	MDCK	2
20043678	10.1021/jm9015075	No relevant target	2
20043678	10.1021/jm9015075	Unchecked	2
20043678	10.1021/jm9015075	Neuronal acetylcholine receptor; alpha4/beta2	1
20043678	10.1021/jm9015075	Neuronal acetylcholine receptor; alpha3/beta4	1
20043678	10.1021/jm9015075	CHO	1
20043678	10.1021/jm9015075	Liver microsomes	1
20043678	10.1021/jm9015075	Voltage-gated inwardly rectifying potassium channel KCNH2	1
20043678	10.1021/jm9015075	Plasma	1
20043678	10.1021/jm9015075	ADMET	1
20043678	10.1021/jm9015075	Mus musculus	1
20043678	10.1021/jm9015075	Muscarinic acetylcholine receptor M1	1
20043678	10.1021/jm9015075	Muscarinic acetylcholine receptor M3	1
20043678	10.1021/jm9015075	Muscarinic acetylcholine receptor M4	1
20043678	10.1021/jm9015075	Muscarinic acetylcholine receptor M5	1
26840365	10.1016/j.ejmech.2016.01.025	Unchecked	1

Data from ChEMBL 36 via Core Engine