Compound Detail

CHEMBL1241912

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241912
Phase	Preclinical
Structure Type	MOL
InChI Key	APQBIBMHRHYQIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.6

MW (Da)

3.35

ALogP

HBA

HBD

75.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.8

Ki 4 meas. best 9.9

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	9.8	9.8	0.2	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.9	8.9	1.3	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.5	7.5	31.6	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.8	5.8	1584.9	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.52	4.7817	3000.0	6

Parameter	Value	Units	Species
CL	0.6	mL.min-1.g-1	Rattus norvegicus
CL	1.3	mL.min-1.g-1	Homo sapiens
CL	8.0	mL.min-1.kg-1	Rattus norvegicus
F	104.0	%	Rattus norvegicus
T1/2	6.3	hr	Rattus norvegicus

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	=	0.1585	nM	9.8	Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293...	20590088
5-hydroxytryptamine receptor 1B	Ki	=	1.259	nM	8.9	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	IC50	=	1584.89	nM	5.8	Inhibition of human ERG tail current by patch clamp electrophysiology assay	20590088
Cytochrome P450 3A4	IC50	=	3000.0	nM	5.52	Inhibition of CYP3A4 in human liver microsomes measured after incubation	20590088
Cytochrome P450 3A4	IC50	=	5000.0	nM	5.3	Inhibition of CYP3A4 in human liver microsomes measured after incubation	20590088
Cytochrome P450 3A4	IC50	=	8000.0	nM	5.1	Inhibition of CYP3A4 in human liver microsomes measured immediately	20590088
Cytochrome P450 3A4	IC50	=	21000.0	nM	4.68	Inhibition of CYP3A4 in human liver microsomes measured immediately	20590088
Cytochrome P450 3A4	IC50	=	82000.0	nM	4.09	Inhibition of CYP3A4 in human liver microsomes measured after incubation	20590088
Cytochrome P450 3A4	IC50	=	100000.0	nM	4.0	Inhibition of CYP3A4 in human liver microsomes measured immediately	20590088

PubMed	DOI	Target Context	# Activities
20590088	10.1021/jm100482n	Cytochrome P450 3A4	11
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	Voltage-gated inwardly rectifying potassium channel KCNH2	2
20590088	10.1021/jm100482n	Liver microsomes	2
20590088	10.1021/jm100482n	Sodium-dependent serotonin transporter	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