Compound Detail

CHEMBL146942

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NCCCC1(CCCN)CCc2cccc(O)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL146942
Phase	Preclinical
Structure Type	MOL
InChI Key	YMYPUTRJEDYPAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

262.4

MW (Da)

2.35

ALogP

HBA

HBD

72.3

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.7

IC50 1 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.7	8.7	2.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	8.6	8.6	2.5	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	8.5	8.5	3.2	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.9	6.9	125.9	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.5	6.5	316.2	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.0	5.0	10000.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	4.9	4.9	12589.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.995	nM	8.7	Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293...	14613313
5-hydroxytryptamine receptor 1A	IC50	=	2.5	nM	8.6	In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.	9986719
5-hydroxytryptamine receptor 7	Ki	=	3.162	nM	8.5	Binding affinity against 5-hydroxytryptamine 7 human receptors	14613313
5-hydroxytryptamine receptor 6	Ki	=	125.89	nM	6.9	Binding affinity against 5-hydroxytryptamine 6 human cloned receptors in HeLa ce...	14613313
5-hydroxytryptamine receptor 1B	Ki	=	316.23	nM	6.5	Binding affinity against human 5-hydroxytryptamine 1B receptor cloned receptors ...	14613313
5-hydroxytryptamine receptor 2A	Ki	=	10000.0	nM	5.0	Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptors ...	14613313
5-hydroxytryptamine receptor 2C	Ki	=	12589.25	nM	4.9	Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptors ...	14613313

PubMed	DOI	Target Context	# Activities
9986719	10.1021/jm980420n	5-hydroxytryptamine receptor 1A	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 1A	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 1B	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 2A	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 2C	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 6	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 7	1
14613313	10.1021/jm0341204	D(2) dopamine receptor	1

Data from ChEMBL 36 via Core Engine