Compound Detail

CHEMBL3589145

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CN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589145
Phase	Preclinical
Structure Type	MOL
InChI Key	RMCVXAFEIKMTFA-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.9

MW (Da)

2.88

ALogP

HBA

HBD

66.3

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.1

IC50 1 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanin-concentrating hormone receptor 1 CHEMBL1075228	Ki	9.1	9.1	0.8	1
Unchecked CHEMBL612545	Ki	9.02	9.02	1.0	1
Melanin-concentrating hormone receptor 1 CHEMBL344	IC50	6.62	6.62	241.0	1

Parameter	Value	Units	Species
Fu	0.042	-	Rattus norvegicus
Fu	0.042	-	Rattus norvegicus
Fu	0.042	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanin-concentrating hormone receptor 1	Ki	=	0.8	nM	9.1	Antagonist activity at rat MCHR1	26022839
Unchecked	Ki	=	0.96	nM	9.02	Displacement of [Phe13, [125I]Tyr19]-MCH from human MCHR1 E4Q/A5T double mutant ...	26022839
Melanin-concentrating hormone receptor 1	IC50	=	241.0	nM	6.62	Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibit...	26022839

PubMed	DOI	Target Context	# Activities
26022839	10.1016/j.bmcl.2015.05.008	Plasma	6
26022839	10.1016/j.bmcl.2015.05.008	Rattus norvegicus	3
26022839	10.1016/j.bmcl.2015.05.008	Brain	3
26022839	10.1016/j.bmcl.2015.05.008	Melanin-concentrating hormone receptor 1	2
26022839	10.1016/j.bmcl.2015.05.008	ADMET	2
26022839	10.1016/j.bmcl.2015.05.008	Unchecked	1
26022839	10.1016/j.bmcl.2015.05.008	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine