Compound Detail

CHEMBL2031737

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C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2031737
Phase	Preclinical
Structure Type	MOL
InChI Key	GPZMWOXSIRVXQW-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

4.60

ALogP

HBA

HBD

76.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.4	9.4	0.4	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.86	6.86	137.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.47	6.47	336.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.38	6.38	415.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.29	6.29	512.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.17	6.17	681.0	1
Histamine H2 receptor CHEMBL1941	Ki	6.04	6.04	923.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	6.03	6.03	931.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.87	5.87	1355.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.28	5.28	5237.0	1
Histamine H1 receptor CHEMBL231	Ki	5.15	5.15	7055.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.4	nM	9.4	Binding affinity to human recombinant H3 receptor expressed in HEK293T cells	22313227
Sodium-dependent dopamine transporter	Ki	=	137.0	nM	6.86	Binding affinity to human recombinant DAT	22313227
Muscarinic acetylcholine receptor M5	Ki	=	336.0	nM	6.47	Binding affinity to human recombinant M5 receptor	22313227
Muscarinic acetylcholine receptor M4	Ki	=	415.0	nM	6.38	Binding affinity to human recombinant M4 receptor	22313227
Muscarinic acetylcholine receptor M3	Ki	=	512.0	nM	6.29	Binding affinity to human recombinant M3 receptor	22313227
Muscarinic acetylcholine receptor M2	Ki	=	681.0	nM	6.17	Binding affinity to human recombinant M2 receptor	22313227
Histamine H2 receptor	Ki	=	923.0	nM	6.04	Binding affinity to human recombinant H2 receptor	22313227
Muscarinic acetylcholine receptor M1	Ki	=	931.0	nM	6.03	Binding affinity to human recombinant M1 receptor	22313227
5-hydroxytryptamine receptor 2A	Ki	=	1355.0	nM	5.87	Binding affinity to human recombinant 5HT2A receptor	22313227
5-hydroxytryptamine receptor 1D	Ki	=	5237.0	nM	5.28	Binding affinity to human recombinant 5HT1D receptor	22313227
Histamine H1 receptor	Ki	=	7055.0	nM	5.15	Binding affinity to human recombinant H1 receptor	22313227

PubMed	DOI	Target Context	# Activities
22313227	10.1021/jm201690h	Unchecked	39
22313227	10.1021/jm201690h	Histamine H3 receptor	2
22313227	10.1021/jm201690h	Muscarinic acetylcholine receptor M1	1
22313227	10.1021/jm201690h	Sodium-dependent noradrenaline transporter	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 5A	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 3A	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 2C	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 1E	1
22313227	10.1021/jm201690h	Muscarinic acetylcholine receptor M5	1
22313227	10.1021/jm201690h	Muscarinic acetylcholine receptor M4	1
22313227	10.1021/jm201690h	Muscarinic acetylcholine receptor M3	1
22313227	10.1021/jm201690h	Muscarinic acetylcholine receptor M2	1
22313227	10.1021/jm201690h	Histamine H1 receptor	1
22313227	10.1021/jm201690h	Sodium-dependent dopamine transporter	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 2B	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 2A	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 1D	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 1B	1
22313227	10.1021/jm201690h	5-hydroxytryptamine receptor 1A	1
22313227	10.1021/jm201690h	Histamine H4 receptor	1

Data from ChEMBL 36 via Core Engine