Compound Detail

CHEMBL370758

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O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370758
Phase	Preclinical
Structure Type	MOL
InChI Key	CTZWGZSINBFHFD-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.5

MW (Da)

1.75

ALogP

HBA

HBD

47.1

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.39

EC50 1 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.39	8.39	4.1	1
5-hydroxytryptamine receptor 3A CHEMBL2411	Ki	8.05	8.05	8.9	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.87	7.87	13.5	1
5-hydroxytryptamine receptor 7 CHEMBL3223	Ki	7.0	7.0	101.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	6.82	6.82	150.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.72	6.72	192.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.01	6.01	976.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	4.1	nM	8.39	In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor ...	15801844
5-hydroxytryptamine receptor 3A	Ki	=	8.9	nM	8.05	In vitro inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor i...	15801844
5-hydroxytryptamine receptor 2A	Ki	=	13.5	nM	7.87	In vitro inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor...	15801844
5-hydroxytryptamine receptor 7	Ki	=	101.0	nM	7.0	In vitro inhibition of [3H]5-CT binding to 5-hydroxytryptamine 7 receptor in rat...	15801844
5-hydroxytryptamine receptor 1A	EC50	=	150.0	nM	6.82	Inhibition of forskolin-induced increase in cAMP in human 5-hydroxytryptamine 1A...	15801844
D(2) dopamine receptor	Ki	=	192.0	nM	6.72	In vitro inhibition of [3H]-raclopride binding to Dopamine receptor D2 in rat st...	15801844
Sodium-dependent serotonin transporter	Ki	=	976.0	nM	6.01	In vitro inhibition of [3H]paroxetine binding to 5-hydroxytryptamine transporter...	15801844

PubMed	DOI	Target Context	# Activities
15801844	10.1021/jm048999e	5-hydroxytryptamine receptor 1A	3
15801844	10.1021/jm048999e	Adrenergic receptor alpha-1	1
15801844	10.1021/jm048999e	5-hydroxytryptamine receptor 2A	1
15801844	10.1021/jm048999e	5-hydroxytryptamine receptor 3A	1
15801844	10.1021/jm048999e	5-hydroxytryptamine receptor 4	1
15801844	10.1021/jm048999e	5-hydroxytryptamine receptor 7	1
15801844	10.1021/jm048999e	D(2) dopamine receptor	1
15801844	10.1021/jm048999e	Sodium-dependent serotonin transporter	1
15801844	10.1021/jm048999e	GABA-A receptor; anion channel	1

Data from ChEMBL 36 via Core Engine