Compound Detail

CHEMBL4202787

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CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4202787
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYKGPZCLGUYTEM-UYAOXDASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

2.50

ALogP

HBA

HBD

84.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.13

IC50 2 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Synaptic vesicular amine transporter CHEMBL4295886	IC50	8.46	8.46	3.5	1
Synaptic vesicular amine transporter CHEMBL1893	IC50	7.41	7.41	39.4	1
Synaptic vesicular amine transporter CHEMBL1893	Ki	7.13	6.96	74.0	2
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.62	5.62	2380.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.38	5.38	4170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Synaptic vesicular amine transporter	IC50	=	3.46	nM	8.46	Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction i...	30240563
Synaptic vesicular amine transporter	IC50	=	39.4	nM	7.41	Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reducti...	30240563
Synaptic vesicular amine transporter	Ki	=	74.0	nM	7.13	Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membrane...	30240563
Synaptic vesicular amine transporter	Ki	=	161.0	nM	6.79	Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl...	30240563
5-hydroxytryptamine receptor 2A	Ki	=	2380.0	nM	5.62	Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell mem...	30240563
Sodium-dependent dopamine transporter	Ki	=	4170.0	nM	5.38	Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes	30240563

PubMed	DOI	Target Context	# Activities
30240563	10.1021/acs.jmedchem.8b00542	Synaptic vesicular amine transporter	5
30240563	10.1021/acs.jmedchem.8b00542	5-hydroxytryptamine receptor 2A	1
30240563	10.1021/acs.jmedchem.8b00542	Sodium-dependent dopamine transporter	1
30240563	10.1021/acs.jmedchem.8b00542	5-hydroxytryptamine receptor 1A	1
30240563	10.1021/acs.jmedchem.8b00542	HEK293	1

Data from ChEMBL 36 via Core Engine