Compound Detail

CHEMBL214021

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O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL214021
Phase	Preclinical
Structure Type	MOL
InChI Key	FVFURMJFTAJXRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.4

MW (Da)

3.06

ALogP

HBA

HBD

81.0

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanin-concentrating hormone receptor 1 CHEMBL344	IC50	8.52	8.128	3.0	5
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	7.82	6.81	15.1	2
Melanin-concentrating hormone receptor CHEMBL2111437	IC50	7.54	7.54	29.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.63	4.63	23500.0	1

Parameter	Value	Units	Species
AUC	9292.0	ng.hr.mL-1	Mus musculus
AUC	12658.0	ng.hr/g	Mus musculus
Cmax	4367.0	ng/g	Mus musculus
T1/2	2.5	hr	Mus musculus
T1/2	2.4	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanin-concentrating hormone receptor 1	IC50	=	3.0	nM	8.52	Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells	17064075
Melanin-concentrating hormone receptor 1	IC50	=	3.0	nM	8.52	Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells	17234405
Melanin-concentrating hormone receptor 1	IC50	=	3.0	nM	8.52	Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells	17350253
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	15.1	nM	7.82	Displacement of [3H]dofetilide from hERG	17064075
Melanin-concentrating hormone receptor 1	IC50	=	29.0	nM	7.54	Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion ...	17064075
Melanin-concentrating hormone receptor	IC50	=	29.0	nM	7.54	Inhibition of MCH-mediated calcium release in IMR-32 cells	17234405
Melanin-concentrating hormone receptor 1	IC50	=	29.0	nM	7.54	Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium rele...	17350253
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1600.0	nM	5.8	Activity at hERG expressed in HEK293 cells assessed as blockade of current at -5...	17064075
Cytochrome P450 3A4	IC50	=	23500.0	nM	4.63	Inhibition of CYP3A4	17234405

PubMed	DOI	Target Context	# Activities
17064075	10.1021/jm060683e	Mus musculus	13
17064075	10.1021/jm060683e	Canis familiaris	5
17064075	10.1021/jm060683e	Rattus norvegicus	4
17064075	10.1021/jm060683e	Voltage-gated inwardly rectifying potassium channel KCNH2	3
17064075	10.1021/jm060683e	Melanin-concentrating hormone receptor 1	2
17234405	10.1016/j.bmcl.2006.11.065	Unchecked	2
17350253	10.1016/j.bmcl.2006.11.068	Melanin-concentrating hormone receptor 1	2
17350253	10.1016/j.bmcl.2006.11.068	Voltage-gated inwardly rectifying potassium channel KCNH2	2
17234405	10.1016/j.bmcl.2006.11.065	Muscarinic acetylcholine receptor M1	1
17234405	10.1016/j.bmcl.2006.11.065	D(1A) dopamine receptor	1
17234405	10.1016/j.bmcl.2006.11.065	Sodium-dependent noradrenaline transporter	1
17234405	10.1016/j.bmcl.2006.11.065	Histamine H2 receptor	1
17234405	10.1016/j.bmcl.2006.11.065	5-hydroxytryptamine receptor 1B	1
17234405	10.1016/j.bmcl.2006.11.065	5-hydroxytryptamine receptor 2A	1
17234405	10.1016/j.bmcl.2006.11.065	Adenosine receptor A1	1
17234405	10.1016/j.bmcl.2006.11.065	Histamine H1 receptor	1
17234405	10.1016/j.bmcl.2006.11.065	5-hydroxytryptamine receptor 1A	1
17234405	10.1016/j.bmcl.2006.11.065	Sodium-dependent dopamine transporter	1
17234405	10.1016/j.bmcl.2006.11.065	Voltage-gated inwardly rectifying potassium channel KCNH2	1
17234405	10.1016/j.bmcl.2006.11.065	Muscarinic acetylcholine receptor M2	1

Data from ChEMBL 36 via Core Engine