Compound Detail

CHEMBL127827

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CC(=O)NCC1CCCc2c1c1ccccc1n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL127827
Phase	Preclinical
Structure Type	MOL
InChI Key	FXGOVZAZDXYZHV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.4

MW (Da)

2.73

ALogP

HBA

HBD

34.0

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.4

EC50 2 meas. best 6.72

IC50 1 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor CHEMBL2095154	Ki	7.4	6.73	40.0	3
Melanophore CHEMBL614313	EC50	6.72	6.47	189.0	2
Melanophore CHEMBL614313	IC50	5.19	5.19	6400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor	Ki	=	40.0	nM	7.4	Binding affinity towards melatonin receptor, determined in chicken brain membran...	9484496
Melanophore	EC50	=	189.0	nM	6.72	Effective concentration required to produce 50% of the maximal pigment aggregati...	9484496
Melatonin receptor	Ki	=	227.0	nM	6.64	Binding affinity towards melatonin receptor, determined in chicken brain membran...	9484496
Melanophore	EC50	=	599.0	nM	6.22	Effective concentration required to produce 50% of the maximal pigment aggregati...	9484496
Melatonin receptor	Ki	=	708.0	nM	6.15	Binding affinity towards melatonin receptor, determined in chicken brain membran...	9484496
Melanophore	IC50	=	6400.0	nM	5.19	Inhibitory concentration against melatonin-induced pigment aggregation by 50% in...	9484496

PubMed	DOI	Target Context	# Activities
9484496	10.1021/jm970246n	Melanophore	6
9484496	10.1021/jm970246n	Melatonin receptor	3
9748358	10.1021/jm9810093	Melatonin receptor	1

Data from ChEMBL 36 via Core Engine