Compound Detail

CHEMBL54786

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O=C1Cc2cc(CCN3CCN(c4cccc5ccccc45)CC3)ccc2N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL54786
Phase	Preclinical
Structure Type	MOL
InChI Key	GEJKYGSJUJTWOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.5

MW (Da)

3.70

ALogP

HBA

HBD

35.6

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	8.31	8.31	4.9	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	8.3	8.3	5.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	IC50	7.7	7.7	20.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	7.7	7.7	20.0	1
Adrenergic receptor alpha CHEMBL2094111	IC50	7.62	7.62	24.0	1
D(2) dopamine receptor CHEMBL339	IC50	7.42	7.42	38.0	1
D(2) dopamine receptor CHEMBL217	IC50	7.36	7.36	44.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	IC50	7.35	7.35	45.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	IC50	=	4.87	nM	8.31	Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8...	1676427
5-hydroxytryptamine receptor 1A	IC50	=	5.0	nM	8.3	Inhibitory concentration against 5-hydroxytryptamine 1A receptor	16220969
Serotonin 2 (5-HT2) receptor	IC50	=	20.0	nM	7.7	Compound was evaluated In vitro for its activity by binding to 5-hydroxytryptami...	1676427
5-hydroxytryptamine receptor 2A	IC50	=	20.0	nM	7.7	Inhibitory concentration against 5-hydroxytryptamine 2 receptor	16220969
Adrenergic receptor alpha	IC50	=	24.0	nM	7.62	In vitro binding activity against Alpha receptor in rat brain using [3H]prazosin	1676427
D(2) dopamine receptor	IC50	=	38.0	nM	7.42	Binding affinity to dopamine receptor D2 in the rat brain using [3H]NPA as radio...	1676427
D(2) dopamine receptor	IC50	=	44.0	nM	7.36	Inhibitory concentration against dopamine receptor D2	16220969
Adrenergic receptor alpha-1	IC50	=	45.0	nM	7.35	Inhibitory concentration against alpha adrenergic receptor	16220969

PubMed	DOI	Target Context	# Activities
1676427	10.1021/jm00110a016	Rattus norvegicus	6
1676427	10.1021/jm00110a016	D(2) dopamine receptor	1
1676427	10.1021/jm00110a016	Adrenergic receptor alpha	1
1676427	10.1021/jm00110a016	5-hydroxytryptamine receptor 1A	1
1676427	10.1021/jm00110a016	Serotonin 2 (5-HT2) receptor	1
16220969	10.1021/jm058225d	D(2) dopamine receptor	1
16220969	10.1021/jm058225d	Adrenergic receptor alpha-1	1
16220969	10.1021/jm058225d	5-hydroxytryptamine receptor 1A	1
16220969	10.1021/jm058225d	5-hydroxytryptamine receptor 2A	1

Data from ChEMBL 36 via Core Engine