Compound Detail

CHEMBL337882

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CCCC(=O)NCC1Cc2cccc3cccc1c23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL337882
Phase	Preclinical
Structure Type	MOL
InChI Key	RBHKOXOMHRAMGH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.3

MW (Da)

3.40

ALogP

HBA

HBD

29.1

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.03

EC50 1 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	10.03	10.03	0.1	1
Melatonin receptor type 1A CHEMBL1945	Ki	9.1	9.1	0.8	1
Melatonin receptor CHEMBL2095154	Ki	8.37	8.37	4.3	1
Unchecked CHEMBL612545	EC50	7.58	7.58	26.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1B	Ki	=	0.093	nM	10.03	Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1...	11063602
Melatonin receptor type 1A	Ki	=	0.79	nM	9.1	Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells...	11063602
Melatonin receptor	Ki	=	4.3	nM	8.37	Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I...	11063602
Unchecked	EC50	=	26.0	nM	7.58	Melanophore aggregation of the dermal melanocytes of Xenopus laevis tadpoles	11063602

PubMed	DOI	Target Context	# Activities
11063602	10.1021/jm000922c	Unchecked	3
11063602	10.1021/jm000922c	Melatonin receptor	1
11063602	10.1021/jm000922c	Melatonin receptor type 1A	1
11063602	10.1021/jm000922c	Melatonin receptor type 1B	1

Data from ChEMBL 36 via Core Engine