Compound Detail

CHEMBL346142

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CCCN(c1ccncc1)n1ncc2ccccc21.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL346142
Phase	Preclinical
Structure Type	MOL
InChI Key	YSSNAKHTYQUUHB-WLHGVMLRSA-N
Parent Compound	CHEMBL1184359
Active Moiety	CHEMBL1184359

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

252.3

MW (Da)

3.11

ALogP

HBA

HBD

34.0

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.85	5.85	1400.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	5.4	5.145	4000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	1400.0	nM	5.85	Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synapt...	8558529
Muscarinic acetylcholine receptor	IC50	=	4000.0	nM	5.4	Inhibition of [3H]quinuclidinyl benzilate (QNB) binding from rat forebrain membr...	8558529
Muscarinic acetylcholine receptor	IC50	=	13000.0	nM	4.89	Inhibition of [3H]quinuclidinyl benzilate (QNB) binding from rat forebrain membr...	8558529

PubMed	DOI	Target Context	# Activities
8558529	10.1021/jm9506433	Muscarinic acetylcholine receptor	3
8558529	10.1021/jm9506433	Mus musculus	2
8558529	10.1021/jm9506433	Acetylcholinesterase	1
8558529	10.1021/jm9506433	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine