Compound Detail

CHEMBL2377590

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O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2377590
Phase	Preclinical
Structure Type	MOL
InChI Key	MGSKAXDKJKXHKT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.6

MW (Da)

5.29

ALogP

HBA

HBD

72.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.12	8.12	7.5	1
D(2) dopamine receptor CHEMBL217	Ki	7.85	7.85	14.0	2
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	7.2	7.2	63.0	2
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.15	7.15	71.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.15	7.15	71.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.71	6.71	196.0	2
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.3	6.3	505.0	1

Parameter	Value	Units	Species
T1/2	0.1917	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	7.5	nM	8.12	Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes ...	23524160
D(2) dopamine receptor	Ki	=	14.0	nM	7.85	Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HE...	23524160
D(2) dopamine receptor	Ki	=	14.0	nM	7.85	Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell...	31586817
5-hydroxytryptamine receptor 6	Ki	=	63.0	nM	7.2	Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells afte...	23524160
5-hydroxytryptamine receptor 6	Ki	=	63.0	nM	7.2	Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells inc...	31586817
5-hydroxytryptamine receptor 2A	Ki	=	71.0	nM	7.15	Displacement of [3H]-ketanserin from 5HT2A in rat cerebral cortex 20 mins by liq...	23524160
5-hydroxytryptamine receptor 2A	Ki	=	71.0	nM	7.15	Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cort...	31586817
5-hydroxytryptamine receptor 7	Ki	=	196.0	nM	6.71	Displacement of [3H]-5CT from human 5HT7 receptor expressed in HEK293 cells afte...	23524160
5-hydroxytryptamine receptor 7	Ki	=	196.0	nM	6.71	Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells inc...	31586817
Sodium-dependent serotonin transporter	Ki	=	505.0	nM	6.3	Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by l...	23524160

PubMed	DOI	Target Context	# Activities
31586817	10.1016/j.ejmech.2019.111736	Mus musculus	20
31586817	10.1016/j.ejmech.2019.111736	Voltage-gated inwardly rectifying potassium channel KCNH2	3
23524160	10.1016/j.ejmech.2013.02.033	5-hydroxytryptamine receptor 7	1
23524160	10.1016/j.ejmech.2013.02.033	5-hydroxytryptamine receptor 6	1
23524160	10.1016/j.ejmech.2013.02.033	D(2) dopamine receptor	1
23524160	10.1016/j.ejmech.2013.02.033	5-hydroxytryptamine receptor 2A	1
23524160	10.1016/j.ejmech.2013.02.033	Sodium-dependent serotonin transporter	1
23524160	10.1016/j.ejmech.2013.02.033	5-hydroxytryptamine receptor 1A	1
31586817	10.1016/j.ejmech.2019.111736	Adrenergic receptor alpha-1	1
31586817	10.1016/j.ejmech.2019.111736	ADMET	1
31586817	10.1016/j.ejmech.2019.111736	5-hydroxytryptamine receptor 7	1
31586817	10.1016/j.ejmech.2019.111736	5-hydroxytryptamine receptor 6	1
31586817	10.1016/j.ejmech.2019.111736	D(2) dopamine receptor	1
31586817	10.1016/j.ejmech.2019.111736	5-hydroxytryptamine receptor 2A	1

Data from ChEMBL 36 via Core Engine