Compound Detail

CHEMBL3741292

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O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3741292
Phase	Preclinical
Structure Type	MOL
InChI Key	RTIUOKVMNZFXBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

4.16

ALogP

HBA

HBD

109.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 9.1

IC50 1 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	9.1	9.1	0.8	1
D(2) dopamine receptor CHEMBL339	Ki	8.06	8.06	8.7	1
D(3) dopamine receptor CHEMBL3138	Ki	7.78	7.78	16.6	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.77	7.77	16.9	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.01	6.01	967.3	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	6.0	6.0	998.2	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	5.63	5.63	2356.2	1
Histamine H1 receptor CHEMBL3943	Ki	5.55	5.55	2845.2	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.42	5.42	3810.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	0.79	nM	9.1	Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex	-
D(2) dopamine receptor	Ki	=	8.7	nM	8.06	Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum	-
D(3) dopamine receptor	Ki	=	16.6	nM	7.78	Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercl...	-
5-hydroxytryptamine receptor 1A	Ki	=	16.9	nM	7.77	Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex	-
Adrenergic receptor alpha-2	Ki	=	967.3	nM	6.01	Displacement of [3H]rauwolscine from adrenergic alpha2 receptor in rat brain cor...	-
5-hydroxytryptamine receptor 2C	Ki	=	998.2	nM	6.0	Displacement of [3H]mesulergine from 5HT2C receptor in rat brain cortex	-
Adrenergic receptor alpha-1	Ki	=	2356.2	nM	5.63	Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat brain cortex	-
Histamine H1 receptor	Ki	=	2845.2	nM	5.55	Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebell...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3810.2	nM	5.42	Inhibition of human ERG	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C4MD00578C	Mus musculus	6
-	10.1039/C4MD00578C	D(2) dopamine receptor	3
-	10.1039/C4MD00578C	D(3) dopamine receptor	3
-	10.1039/C4MD00578C	5-hydroxytryptamine receptor 2A	3
-	10.1039/C4MD00578C	5-hydroxytryptamine receptor 1A	3
-	10.1039/C4MD00578C	Histamine H1 receptor	1
-	10.1039/C4MD00578C	5-hydroxytryptamine receptor 2C	1
-	10.1039/C4MD00578C	Adrenergic receptor alpha-1	1
-	10.1039/C4MD00578C	Adrenergic receptor alpha-2	1
-	10.1039/C4MD00578C	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine