Compound Detail

CHEMBL3740256

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O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3740256
Phase	Preclinical
Structure Type	MOL
InChI Key	LIHYUCWMNKTEOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.6

MW (Da)

5.27

ALogP

HBA

HBD

66.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 7.8

IC50 1 meas. best 5.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.8	7.8	15.7	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.66	7.66	21.9	1
D(2) dopamine receptor CHEMBL339	Ki	7.49	7.49	32.6	1
Histamine H1 receptor CHEMBL3943	Ki	7.36	7.36	43.6	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	6.86	6.86	136.8	1
D(3) dopamine receptor CHEMBL3138	Ki	6.63	6.63	236.8	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.25	6.25	568.3	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	5.96	5.96	1098.2	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.86	5.86	1390.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	15.7	nM	7.8	Displacement of [3H]ketanserin from 5HT2A receptor in rat brain cortex	-
5-hydroxytryptamine receptor 1A	Ki	=	21.9	nM	7.66	Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex	-
D(2) dopamine receptor	Ki	=	32.6	nM	7.49	Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum	-
Histamine H1 receptor	Ki	=	43.6	nM	7.36	Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebell...	-
5-hydroxytryptamine receptor 2C	Ki	=	136.8	nM	6.86	Displacement of [3H]mesulergine from 5HT2C receptor in rat brain cortex	-
D(3) dopamine receptor	Ki	=	236.8	nM	6.63	Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercl...	-
Adrenergic receptor alpha-2	Ki	=	568.3	nM	6.25	Displacement of [3H]rauwolscine from adrenergic alpha2 receptor in rat brain cor...	-
Adrenergic receptor alpha-1	Ki	=	1098.2	nM	5.96	Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat brain cortex	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1390.1	nM	5.86	Inhibition of human ERG	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C4MD00578C	D(2) dopamine receptor	1
-	10.1039/C4MD00578C	D(3) dopamine receptor	1
-	10.1039/C4MD00578C	5-hydroxytryptamine receptor 2A	1
-	10.1039/C4MD00578C	5-hydroxytryptamine receptor 1A	1
-	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