Compound Detail

CHEMBL4469813

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c(=O)n3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469813
Phase	Preclinical
Structure Type	MOL
InChI Key	LMKOKEWRSZSLAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.6

MW (Da)

5.28

ALogP

HBA

HBD

71.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.68	7.68	21.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.39	7.39	41.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.38	7.38	42.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.95	5.95	1129.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.77	5.77	1709.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.72	5.72	1922.0	1

Parameter	Value	Units	Species
T1/2	0.1233	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	21.0	nM	7.68	Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed ...	30703658
Sodium-dependent serotonin transporter	Ki	=	41.0	nM	7.39	Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60...	30703658
5-hydroxytryptamine receptor 1A	Ki	=	42.0	nM	7.38	Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed i...	30703658
D(2) dopamine receptor	Ki	=	1129.0	nM	5.95	Displacement of [3H]-raclopride from recombinant human D2 receptor expressed in ...	30703658
5-hydroxytryptamine receptor 6	Ki	=	1709.0	nM	5.77	Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK29...	30703658
5-hydroxytryptamine receptor 7	Ki	=	1922.0	nM	5.72	Displacement of [3H]-5-CT from recombinant human 5HT7 receptor expressed in HEK2...	30703658

PubMed	DOI	Target Context	# Activities
30703658	10.1016/j.ejmech.2019.01.031	Mus musculus	10
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