Compound Detail

CHEMBL504699

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Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL504699
Phase	Preclinical
Structure Type	MOL
InChI Key	NNJNAROWGAKUJQ-HZPDHXFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

4.39

ALogP

HBA

HBD

27.8

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 10.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	10.22	10.22	0.1	2
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	8.42	8.41	3.8	2
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	8.0	8.0	10.0	2
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.92	7.92	12.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.4	5.4	4000.0	3

Parameter	Value	Units	Species
F	80.0	%	Rattus norvegicus
F	33.0	%	Canis lupus familiaris
T1/2	12.0	hr	Rattus norvegicus
T1/2	6.4	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	0.06	nM	10.22	Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine...	11784153
5-hydroxytryptamine receptor 2A	Ki	=	0.06	nM	10.22	Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep...	11334570
Adrenergic receptor alpha-1	Ki	=	3.8	nM	8.42	Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A...	11334570
Adrenergic receptor alpha-1	Ki	=	4.0	nM	8.4	Binding affinity for displacement of [3H]prazosin to rat Alpha-1 adrenergic rece...	11784153
5-hydroxytryptamine receptor 2C	Ki	=	10.0	nM	8.0	Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin...	11784153
5-hydroxytryptamine receptor 2C	Ki	=	10.0	nM	8.0	Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece...	11334570
5-hydroxytryptamine receptor 2A	Ki	=	12.0	nM	7.92	Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2...	11784153
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	4000.0	nM	5.4	Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate...	11784153
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	4000.0	nM	5.4	Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ...	11334570
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	4000.0	nM	5.4	Inhibition of human ERG channel	19534531

PubMed	DOI	Target Context	# Activities
11784153	10.1021/jm011030v	5-hydroxytryptamine receptor 2A	2
11334570	10.1021/jm0004998	ADMET	2
11784153	10.1021/jm011030v	5-hydroxytryptamine receptor 2C	1
11784153	10.1021/jm011030v	D(2) dopamine receptor	1
11784153	10.1021/jm011030v	Adrenergic receptor alpha-1	1
11784153	10.1021/jm011030v	Voltage-gated inwardly rectifying potassium channel KCNH2	1
11334570	10.1021/jm0004998	5-hydroxytryptamine receptor 2A	1
11334570	10.1021/jm0004998	D(2) dopamine receptor	1
11334570	10.1021/jm0004998	5-hydroxytryptamine receptor 2C	1
11334570	10.1021/jm0004998	Adrenergic receptor alpha-1	1
11334570	10.1021/jm0004998	Voltage-gated inwardly rectifying potassium channel KCNH2	1
11334570	10.1021/jm0004998	Rattus norvegicus	1
11334570	10.1021/jm0004998	Canis familiaris	1
19534531	10.1021/jm900002x	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine