Compound Detail

CHEMBL246955

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CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL246955
Phase	Preclinical
Structure Type	MOL
InChI Key	XYYGFCDTBHAUSN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.6

MW (Da)

4.09

ALogP

HBA

HBD

24.9

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 8.64

Kd 1 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.64	8.52	2.3	3
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.42	8.3033	3.8	3
Histamine H3 receptor CHEMBL264	Kd	8.05	8.05	8.9	1
Histamine H3 receptor CHEMBL264	Ki	8.0	7.95	10.0	3
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.54	7.54	29.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.97	6.97	106.0	1

Parameter	Value	Units	Species
CL	14.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	9600.0	nM	Rattus norvegicus
F	38.0	%	Rattus norvegicus
T1/2	6.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	2.3	nM	8.64	Binding affinity at rat SERT	17127059
Sodium-dependent serotonin transporter	Ki	=	3.0	nM	8.52	Binding affinity at rat SERT	17127059
Sodium-dependent serotonin transporter	Ki	=	3.8	nM	8.42	Binding affinity at human SERT	17127059
Sodium-dependent serotonin transporter	Ki	=	4.0	nM	8.4	Binding affinity at rat SERT	17127059
Sodium-dependent serotonin transporter	Ki	=	5.2	nM	8.28	Binding affinity at human SERT	17127059
Sodium-dependent serotonin transporter	Ki	=	6.2	nM	8.21	Binding affinity at human SERT	17127059
Histamine H3 receptor	Kd	=	8.913	nM	8.05	Antagonist activity at human histamine H3 receptor	17127059
Histamine H3 receptor	Ki	=	10.0	nM	8.0	Binding affinity at human histamine H3 receptor	17127059
Histamine H3 receptor	Ki	=	11.0	nM	7.96	Binding affinity at human histamine H3 receptor	17127059
Histamine H3 receptor	Ki	=	13.0	nM	7.89	Binding affinity at human histamine H3 receptor	17127059
Sodium-dependent dopamine transporter	Ki	=	29.0	nM	7.54	Inhibition of [3H]WIN-uptake in human DAT expressed in CHO cells	17127059
Sodium-dependent noradrenaline transporter	Ki	=	106.0	nM	6.97	Inhibition of [3H]nisoxetine uptake in human NET expressed in MDCK cells	17127059

PubMed	DOI	Target Context	# Activities
17127059	10.1016/j.bmcl.2006.11.036	Rattus norvegicus	7
17127059	10.1016/j.bmcl.2006.11.036	Sodium-dependent serotonin transporter	6
17127059	10.1016/j.bmcl.2006.11.036	Unchecked	5
17127059	10.1016/j.bmcl.2006.11.036	Histamine H3 receptor	4
17127059	10.1016/j.bmcl.2006.11.036	Alpha-1A adrenergic receptor	1
17127059	10.1016/j.bmcl.2006.11.036	Voltage-gated calcium channel	1
17127059	10.1016/j.bmcl.2006.11.036	Muscarinic acetylcholine receptor M2	1
17127059	10.1016/j.bmcl.2006.11.036	Muscarinic acetylcholine receptor M1	1
17127059	10.1016/j.bmcl.2006.11.036	Galanin receptor type 2	1
17127059	10.1016/j.bmcl.2006.11.036	Cholecystokinin receptor type A	1
17127059	10.1016/j.bmcl.2006.11.036	B2 bradykinin receptor	1
17127059	10.1016/j.bmcl.2006.11.036	D(2) dopamine receptor	1
17127059	10.1016/j.bmcl.2006.11.036	D(1A) dopamine receptor	1
17127059	10.1016/j.bmcl.2006.11.036	Sodium-dependent noradrenaline transporter	1
17127059	10.1016/j.bmcl.2006.11.036	Type-1 angiotensin II receptor	1
17127059	10.1016/j.bmcl.2006.11.036	Beta-1 adrenergic receptor	1
17127059	10.1016/j.bmcl.2006.11.036	Adenosine receptor A3	1
17127059	10.1016/j.bmcl.2006.11.036	Adenosine receptor A2a	1
17127059	10.1016/j.bmcl.2006.11.036	Adenosine receptor A1	1
17127059	10.1016/j.bmcl.2006.11.036	Brain	1

Data from ChEMBL 36 via Core Engine