Compound Detail

CHEMBL1241736

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CC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241736
Phase	Preclinical
Structure Type	MOL
InChI Key	PUOXMWOHHZDZBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.6

MW (Da)

4.19

ALogP

HBA

HBD

63.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	10.0	10.0	0.1	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.5	9.5	0.3	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	9.0	9.0	1.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.5	7.5	31.6	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.2	5.2	6309.6	1

Parameter	Value	Units	Species
CL	0.5	mL.min-1.g-1	Rattus norvegicus
CL	1.0	mL.min-1.g-1	Homo sapiens
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
F	43.0	%	Rattus norvegicus
T1/2	8.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1D	Ki	=	0.1	nM	10.0	Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce...	20590088
5-hydroxytryptamine receptor 1A	Ki	=	0.3162	nM	9.5	Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293...	20590088
5-hydroxytryptamine receptor 1B	Ki	=	1.0	nM	9.0	Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce...	20590088
Sodium-dependent serotonin transporter	Ki	=	31.62	nM	7.5	Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce...	20590088
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	6309.57	nM	5.2	Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay	20590088

PubMed	DOI	Target Context	# Activities
20590088	10.1021/jm100482n	Rattus norvegicus	4
20590088	10.1021/jm100482n	5-hydroxytryptamine receptor 1A	2
20590088	10.1021/jm100482n	5-hydroxytryptamine receptor 1B	2
20590088	10.1021/jm100482n	5-hydroxytryptamine receptor 1D	2
20590088	10.1021/jm100482n	Cytochrome P450 3A4	2
20590088	10.1021/jm100482n	Liver microsomes	2
20590088	10.1021/jm100482n	Sodium-dependent serotonin transporter	1
20590088	10.1021/jm100482n	Voltage-gated inwardly rectifying potassium channel KCNH2	1
20590088	10.1021/jm100482n	Cytochrome P450 2C9	1
20590088	10.1021/jm100482n	Cytochrome P450 2C19	1
20590088	10.1021/jm100482n	Cytochrome P450 1A2	1
20590088	10.1021/jm100482n	Cytochrome P450 2D6	1
20590088	10.1021/jm100482n	ADMET	1

Data from ChEMBL 36 via Core Engine