Compound Detail

CHEMBL1241639

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Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnnn4-5)CC3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241639
Phase	Preclinical
Structure Type	MOL
InChI Key	SBDOPCIVOPZGMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.5

MW (Da)

2.78

ALogP

HBA

HBD

72.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.9

IC50 1 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	9.9	9.9	0.1	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.3	9.3	0.5	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.1	8.1	7.9	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.3	7.3	50.1	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	6.3	6.3	501.2	1
Cytochrome P450 1A2 CHEMBL3356	IC50	6.0	6.0	1000.0	1

Parameter	Value	Units	Species
CL	0.5	mL.min-1.g-1	Rattus norvegicus
CL	1.3	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1D	Ki	=	0.1259	nM	9.9	Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce...	20590088
5-hydroxytryptamine receptor 1A	Ki	=	0.5012	nM	9.3	Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293...	20590088
5-hydroxytryptamine receptor 1B	Ki	=	7.943	nM	8.1	Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce...	20590088
Sodium-dependent serotonin transporter	Ki	=	50.12	nM	7.3	Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce...	20590088
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	501.19	nM	6.3	Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay	20590088
Cytochrome P450 1A2	IC50	=	1000.0	nM	6.0	Inhibition of human recombinant CYP1A2 preincubated for 10 mins	20590088

PubMed	DOI	Target Context	# Activities
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	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 1A2	1

Data from ChEMBL 36 via Core Engine