Compound Detail

CHEMBL1241825

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Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C#N)ncn4-5)CC3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241825
Phase	Preclinical
Structure Type	MOL
InChI Key	YXCVIEZEXGTOJS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.6

MW (Da)

3.86

ALogP

HBA

HBD

70.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.0

IC50 2 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.0	9.0	1.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.8	8.8	1.6	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	8.7	8.7	2.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.9	6.9	125.9	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	6.0	6.0	1000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.7	5.7	2000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.4	5.4	4000.0	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
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
F	48.0	%	Rattus norvegicus
T1/2	5.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.0	nM	9.0	Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293...	20590088
5-hydroxytryptamine receptor 1B	Ki	=	1.585	nM	8.8	Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce...	20590088
5-hydroxytryptamine receptor 1D	Ki	=	1.995	nM	8.7	Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce...	20590088
Sodium-dependent serotonin transporter	Ki	=	125.89	nM	6.9	Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce...	20590088
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	1000.0	nM	6.0	Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay	20590088
Cytochrome P450 2C9	IC50	=	2000.0	nM	5.7	Inhibition of human recombinant CYP2C9 preincubated for 10 mins	20590088
Cytochrome P450 3A4	IC50	=	4000.0	nM	5.4	Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein/7-benzy...	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	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	ADMET	1
20590088	10.1021/jm100482n	Cytochrome P450 2C9	1
20590088	10.1021/jm100482n	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine