Compound Detail

CHEMBL4741978

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C#CCN(C)Cc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4741978
Phase	Preclinical
Structure Type	MOL
InChI Key	CUFJQHNVDRIQJL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

584.8

MW (Da)

5.31

ALogP

HBA

HBD

58.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.42

IC50 4 meas. best 6.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	7.42	7.42	38.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	6.81	6.81	154.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.38	6.38	420.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.17	6.17	684.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.09	6.09	813.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	IC50	6.07	6.07	860.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.98	5.98	1037.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.1	5.1	7996.0	1
HepG2 CHEMBL395	IC50	4.28	4.28	52700.0	1

Parameter	Value	Units	Species
CL	85.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	124.32	nM	Rattus norvegicus
T1/2	28.0	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	38.0	nM	7.42	Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells meas...	32949963
Amine oxidase [flavin-containing] B	IC50	=	154.0	nM	6.81	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	32949963
5-hydroxytryptamine receptor 2A	Ki	=	420.0	nM	6.38	Displacement of [3H]-Ketanserin from human 5HT2A receptor expressed in CHOK1 cel...	32949963
5-hydroxytryptamine receptor 1A	Ki	=	684.0	nM	6.17	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell...	32949963
D(2) dopamine receptor	Ki	=	813.0	nM	6.09	Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cells...	32949963
5-hydroxytryptamine receptor 6	IC50	=	860.0	nM	6.07	Inverse agonist activity at recombinant human 5HT6 receptor expressed in NG108-1...	32949963
Amine oxidase [flavin-containing] A	IC50	=	1037.0	nM	5.98	Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse...	32949963
5-hydroxytryptamine receptor 7	Ki	=	7996.0	nM	5.1	Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells mea...	32949963
HepG2	IC50	=	52700.0	nM	4.28	Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay	32949963

PubMed	DOI	Target Context	# Activities
32949963	10.1016/j.ejmech.2020.112765	ADMET	5
32949963	10.1016/j.ejmech.2020.112765	Unchecked	4
32949963	10.1016/j.ejmech.2020.112765	5-hydroxytryptamine receptor 6	3
32949963	10.1016/j.ejmech.2020.112765	Amine oxidase [flavin-containing] B	3
32949963	10.1016/j.ejmech.2020.112765	HepG2	2
32949963	10.1016/j.ejmech.2020.112765	5-hydroxytryptamine receptor 1A	1
32949963	10.1016/j.ejmech.2020.112765	5-hydroxytryptamine receptor 2A	1
32949963	10.1016/j.ejmech.2020.112765	5-hydroxytryptamine receptor 7	1
32949963	10.1016/j.ejmech.2020.112765	D(2) dopamine receptor	1
32949963	10.1016/j.ejmech.2020.112765	Amine oxidase [flavin-containing] A	1
32949963	10.1016/j.ejmech.2020.112765	Alpha-1A adrenergic receptor	1
32949963	10.1016/j.ejmech.2020.112765	Beta-1 adrenergic receptor	1
32949963	10.1016/j.ejmech.2020.112765	Histamine H1 receptor	1
32949963	10.1016/j.ejmech.2020.112765	Muscarinic acetylcholine receptor M1	1
32949963	10.1016/j.ejmech.2020.112765	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine