Compound Detail

CHEMBL5070958

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NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5070958
Phase	Preclinical
Structure Type	MOL
InChI Key	AJBIIZLEMNVANQ-CTNGQTDRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.5

MW (Da)

2.61

ALogP

HBA

HBD

67.1

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.96	7.96	11.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.96	5.96	1100.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	5.77	5.77	1700.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.24	5.24	5800.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	5.06	5.06	8700.0	1
D(2) dopamine receptor CHEMBL217	IC50	5.03	5.03	9400.0	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	4.96	4.96	11000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.92	4.92	12000.0	1
Alpha-2C adrenergic receptor CHEMBL1916	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	11.0	nM	7.96	Antagonist activity at human CXCR4 receptor expressed in CCRF-CEM cells assessed...	35179893
Kappa-type opioid receptor	IC50	=	1100.0	nM	5.96	Inhibition of kappa opioid receptor (unknown origin)	35179893
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	1700.0	nM	5.77	Inhibition of alpha7 nicotinic acetylcholine receptor (unknown origin)	35179893
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5800.0	nM	5.24	Inhibition of human ERG by [3H]]Astemizole binding assay	35179893
Muscarinic acetylcholine receptor M2	IC50	=	8700.0	nM	5.06	Inhibition of M2 mAChR receptor (unknown origin)	35179893
D(2) dopamine receptor	IC50	=	9400.0	nM	5.03	Inhibition of dopamine D2 receptor (unknown origin)	35179893
Alpha-2A adrenergic receptor	IC50	=	11000.0	nM	4.96	Inhibition of alpha 2A adrenergic receptor (unknown origin)	35179893
Cytochrome P450 2D6	IC50	=	12000.0	nM	4.92	Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for ...	35179893
Alpha-2C adrenergic receptor	IC50	=	13000.0	nM	4.89	Inhibition of alpha 2C adrenergic receptor (unknown origin)	35179893

PubMed	DOI	Target Context	# Activities
35179893	10.1021/acs.jmedchem.1c01564	ADMET	5
35179893	10.1021/acs.jmedchem.1c01564	Unchecked	2
35179893	10.1021/acs.jmedchem.1c01564	Cytochrome P450 2D6	1
35179893	10.1021/acs.jmedchem.1c01564	Alpha-2A adrenergic receptor	1
35179893	10.1021/acs.jmedchem.1c01564	Alpha-2C adrenergic receptor	1
35179893	10.1021/acs.jmedchem.1c01564	Mu-type opioid receptor	1
35179893	10.1021/acs.jmedchem.1c01564	Kappa-type opioid receptor	1
35179893	10.1021/acs.jmedchem.1c01564	D(2) dopamine receptor	1
35179893	10.1021/acs.jmedchem.1c01564	Muscarinic acetylcholine receptor M2	1
35179893	10.1021/acs.jmedchem.1c01564	Neuronal acetylcholine receptor subunit alpha-7	1
35179893	10.1021/acs.jmedchem.1c01564	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine