Compound Detail

CHEMBL129890

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CCCC(=O)NCCC1CCc2c(OC)ccc3ccc(OC)c1c23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL129890
Phase	Preclinical
Structure Type	MOL
InChI Key	GBQSWEMPGGYIKG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

4.19

ALogP

HBA

HBD

47.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.24

EC50 1 meas. best 9.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1A CHEMBL1945	Ki	10.24	10.24	0.1	1
Melatonin receptor CHEMBL2095154	Ki	9.85	9.85	0.1	1
Unchecked CHEMBL612545	EC50	9.74	9.74	0.2	1
Melatonin receptor type 1B CHEMBL1946	Ki	9.72	9.72	0.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1A	Ki	=	0.057	nM	10.24	Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells...	11063602
Melatonin receptor	Ki	=	0.14	nM	9.85	Binding affinity is evaluated for chicken brain melatonin receptor using 2-[125I...	11063602
Unchecked	EC50	=	0.18	nM	9.74	Melanophore aggregation of the dermal melanocytes of Xenopus laevis tadpoles	11063602
Melatonin receptor type 1B	Ki	=	0.19	nM	9.72	Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[1...	11063602

PubMed	DOI	Target Context	# Activities
11063602	10.1021/jm000922c	Unchecked	2
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