Compound Detail

CHEMBL4570209

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COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(OC)cc45)C3)c(=O)n3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4570209
Phase	Preclinical
Structure Type	MOL
InChI Key	SGASECCAALLGOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.7

MW (Da)

5.29

ALogP

HBA

HBD

81.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.21	7.21	62.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.07	7.07	86.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.5	6.5	314.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.16	6.16	690.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.02	6.02	958.0	1
D(2) dopamine receptor CHEMBL217	Ki	4.95	4.95	11160.0	1

Parameter	Value	Units	Species
T1/2	0.05517	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	62.0	nM	7.21	Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed i...	30703658
Sodium-dependent serotonin transporter	Ki	=	86.0	nM	7.07	Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60...	30703658
5-hydroxytryptamine receptor 2A	Ki	=	314.0	nM	6.5	Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed ...	30703658
5-hydroxytryptamine receptor 6	Ki	=	690.0	nM	6.16	Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK29...	30703658
5-hydroxytryptamine receptor 7	Ki	=	958.0	nM	6.02	Displacement of [3H]-5-CT from recombinant human 5HT7 receptor expressed in HEK2...	30703658
D(2) dopamine receptor	Ki	=	11160.0	nM	4.95	Displacement of [3H]-raclopride from recombinant human D2 receptor expressed in ...	30703658

PubMed	DOI	Target Context	# Activities
30703658	10.1016/j.ejmech.2019.01.031	Mus musculus	16
30703658	10.1016/j.ejmech.2019.01.031	ADMET	1
30703658	10.1016/j.ejmech.2019.01.031	D(2) dopamine receptor	1
30703658	10.1016/j.ejmech.2019.01.031	5-hydroxytryptamine receptor 7	1
30703658	10.1016/j.ejmech.2019.01.031	5-hydroxytryptamine receptor 6	1
30703658	10.1016/j.ejmech.2019.01.031	5-hydroxytryptamine receptor 2A	1
30703658	10.1016/j.ejmech.2019.01.031	Sodium-dependent serotonin transporter	1
30703658	10.1016/j.ejmech.2019.01.031	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine