Compound Detail

CHEMBL1242167

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Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242167
Phase	Preclinical
Structure Type	MOL
InChI Key	HKLFFMXMBRRWHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.6

MW (Da)

4.27

ALogP

HBA

HBD

75.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 10.0

IC50 1 meas. best 5.52

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	9.8	9.8	0.2	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	9.2	9.2	0.6	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.7	7.7	19.9	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	6.3	6.3	501.2	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.52	5.52	3000.0	1

Parameter	Value	Units	Species
CL	1.0	mL.min-1.g-1	Rattus norvegicus
CL	2.7	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	=	0.1	nM	10.0	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	=	0.631	nM	9.2	Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce...	20590088
Sodium-dependent serotonin transporter	Ki	=	19.95	nM	7.7	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 2C19	IC50	=	3000.0	nM	5.52	Inhibition of human recombinant CYP2C19 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 2C19	1

Data from ChEMBL 36 via Core Engine