Compound Detail

CHEMBL146233

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COc1ccc2c(c1)CCC1(CCN(CCc3ccc(F)cc3F)CC1)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL146233
Phase	Preclinical
Structure Type	MOL
InChI Key	ORRBREIXBAIZTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

4.38

ALogP

HBA

HBD

21.7

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	9.16	9.16	0.7	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	8.74	8.74	1.8	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	7.7	7.7	20.0	2
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.82	6.82	150.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.24	6.24	570.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.18	6.18	660.0	1

Parameter	Value	Units	Species
AUC	4.0	ng.hr.mL-1	-
Cmax	5.356	nM	-
F	1.0	%	Eutheria
MRT	1.5	hr	-
Vd	4.9	L.kg-1	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	0.69	nM	9.16	Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2...	11784153
5-hydroxytryptamine receptor 2A	Ki	=	1.8	nM	8.74	Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine...	11784153
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	20.0	nM	7.7	Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate...	11784153
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	20.0	nM	7.7	Inhibition of human ERG channel	19534531
5-hydroxytryptamine receptor 2C	Ki	=	150.0	nM	6.82	Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin...	11784153
D(2) dopamine receptor	Ki	=	570.0	nM	6.24	Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) re...	11784153
Adrenergic receptor alpha-1	Ki	=	660.0	nM	6.18	Binding affinity for displacement of [3H]prazosin to rat Alpha-1 adrenergic rece...	11784153

PubMed	DOI	Target Context	# Activities
11784153	10.1021/jm011030v	ADMET	6
11784153	10.1021/jm011030v	5-hydroxytryptamine receptor 2A	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
19534531	10.1021/jm900002x	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine