Compound Detail

CHEMBL114379

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Oc1nc2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL114379
Phase	Preclinical
Structure Type	MOL
InChI Key	QETCNYZNLBVXLI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.9

MW (Da)

3.96

ALogP

HBA

HBD

59.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	IC50	8.92	8.92	1.2	2
Kappa-type opioid receptor CHEMBL237	IC50	8.77	8.77	1.7	2
Delta-type opioid receptor CHEMBL236	IC50	7.43	7.43	37.4	2
Nociceptin receptor CHEMBL2014	IC50	7.42	7.42	38.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	6.29	6.29	518.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	6.2	6.2	630.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	6.12	6.12	762.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	IC50	5.88	5.88	1330.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	IC50	5.72	5.72	1910.0	1
D(3) dopamine receptor CHEMBL234	IC50	5.72	5.72	1910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	1.2	nM	8.92	Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand	11585443
Mu-type opioid receptor	IC50	=	1.2	nM	8.92	Binding affinity against mu opiate receptor	11585444
Kappa-type opioid receptor	IC50	=	1.7	nM	8.77	Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan...	11585443
Kappa-type opioid receptor	IC50	=	1.7	nM	8.77	Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli...	11585444
Delta-type opioid receptor	IC50	=	37.4	nM	7.43	Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig...	11585443
Delta-type opioid receptor	IC50	=	37.4	nM	7.43	Inhibition of ligand binding to human delta opioid receptor.	11585444
Nociceptin receptor	IC50	=	38.0	nM	7.42	Inhibition of human ORL1 orphanin receptor	11585444
Muscarinic acetylcholine receptor M2	IC50	=	518.0	nM	6.29	Binding affinity against muscarinic acetylcholine receptor M2	11585444
Muscarinic acetylcholine receptor M1	IC50	=	630.0	nM	6.2	Binding affinity against muscarinic acetylcholine receptor M1	11585444
5-hydroxytryptamine receptor 7	IC50	=	762.0	nM	6.12	Inhibition of human 5-hydroxytryptamine 7 receptor	11585444
Adrenergic receptor alpha-1	IC50	=	1330.0	nM	5.88	Inhibition of alpha-1 adrenergic receptor	11585444
D(3) dopamine receptor	IC50	=	1910.0	nM	5.72	Inhibition of human dopamine receptor D3	11585444
Muscarinic acetylcholine receptor M5	IC50	=	1910.0	nM	5.72	Binding affinity against muscarinic acetylcholine receptor M5	11585444

PubMed	DOI	Target Context	# Activities
11585443	10.1021/jm010877o	No relevant target	2
11585443	10.1021/jm010877o	Mu-type opioid receptor	1
11585443	10.1021/jm010877o	Kappa-type opioid receptor	1
11585443	10.1021/jm010877o	Delta-type opioid receptor	1
11585444	10.1021/jm010878g	Mu-type opioid receptor	1
11585444	10.1021/jm010878g	Kappa-type opioid receptor	1
11585444	10.1021/jm010878g	Delta-type opioid receptor	1
11585444	10.1021/jm010878g	Nociceptin receptor	1
11585444	10.1021/jm010878g	Adrenergic receptor alpha-1	1
11585444	10.1021/jm010878g	D(3) dopamine receptor	1
11585444	10.1021/jm010878g	Muscarinic acetylcholine receptor M1	1
11585444	10.1021/jm010878g	Muscarinic acetylcholine receptor M2	1
11585444	10.1021/jm010878g	Muscarinic acetylcholine receptor M5	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 7	1

Data from ChEMBL 36 via Core Engine