Compound Detail

CHEMBL1946253

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Fc1ccc(CCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946253
Phase	Preclinical
Structure Type	MOL
InChI Key	FVMDOYQNOWAVCQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.9

MW (Da)

5.01

ALogP

HBA

HBD

6.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.44	8.44	3.6	2
Sigma intracellular receptor 2 CHEMBL4105907	Ki	8.07	8.07	8.5	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.04	7.04	91.0	1
D(4) dopamine receptor CHEMBL3361	Ki	6.91	6.91	123.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.86	6.86	139.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.29	6.29	510.3	1
Histamine H1 receptor CHEMBL231	Ki	5.9	5.9	1247.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.52	5.52	3043.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.39	5.39	4097.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	3.6	nM	8.44	Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i...	30737135
Sigma non-opioid intracellular receptor 1	Ki	=	3.631	nM	8.44	Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i...	30737135
Sigma intracellular receptor 2	Ki	=	8.511	nM	8.07	Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce...	30737135
Sigma intracellular receptor 2	Ki	=	8.5	nM	8.07	Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce...	30737135
5-hydroxytryptamine receptor 1A	Ki	=	91.0	nM	7.04	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after ...	22336245
D(4) dopamine receptor	Ki	=	123.0	nM	6.91	Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor	22336245
D(2) dopamine receptor	Ki	=	139.0	nM	6.86	Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in hu...	22336245
5-hydroxytryptamine receptor 2A	Ki	=	510.3	nM	6.29	Binding affinity at 5-HT2A receptor by radioligand displacement assay	22336245
Histamine H1 receptor	Ki	=	1247.0	nM	5.9	Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scint...	22336245
D(3) dopamine receptor	Ki	=	3043.0	nM	5.52	Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in hu...	22336245
5-hydroxytryptamine receptor 2C	Ki	=	4097.0	nM	5.39	Binding affinity at 5-HT2C receptor by radioligand displacement assay	22336245

PubMed	DOI	Target Context	# Activities
30737135	10.1016/j.bmc.2019.01.035	Sigma non-opioid intracellular receptor 1	2
30737135	10.1016/j.bmc.2019.01.035	Sigma intracellular receptor 2	2
22336245	10.1016/j.bmc.2012.01.022	5-hydroxytryptamine receptor 1A	1
22336245	10.1016/j.bmc.2012.01.022	5-hydroxytryptamine receptor 2A	1
22336245	10.1016/j.bmc.2012.01.022	5-hydroxytryptamine receptor 2C	1
22336245	10.1016/j.bmc.2012.01.022	D(2) dopamine receptor	1
22336245	10.1016/j.bmc.2012.01.022	D(3) dopamine receptor	1
22336245	10.1016/j.bmc.2012.01.022	D(4) dopamine receptor	1
22336245	10.1016/j.bmc.2012.01.022	Histamine H1 receptor	1
30737135	10.1016/j.bmc.2019.01.035	Unchecked	1

Data from ChEMBL 36 via Core Engine