Compound Detail

CHEMBL229015

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CC(=O)N/C=C/c1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL229015
Phase	Preclinical
Structure Type	MOL
InChI Key	GVTSNGZRMWKWLO-MDZDMXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

211.3

MW (Da)

2.95

ALogP

HBA

HBD

29.1

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.85

EC50 1 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	8.85	8.85	1.4	1
Melatonin receptor type 1A CHEMBL1945	Ki	8.17	8.17	6.7	1
Xenopus laevis CHEMBL613478	EC50	6.07	6.07	854.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1B	Ki	=	1.4	nM	8.85	Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres...	23265885
Melatonin receptor type 1A	Ki	=	6.7	nM	8.17	Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres...	23265885
Xenopus laevis	EC50	=	854.0	nM	6.07	Antimelanogenic activity in Xenopus laevis tadpoles assessed as melanophore aggr...	23265885

PubMed	DOI	Target Context	# Activities
23265885	10.1016/j.bmcl.2012.11.069	Xenopus laevis	2
17574419	10.1016/j.bmcl.2007.06.008	Unchecked	1
23265885	10.1016/j.bmcl.2012.11.069	Unchecked	1
23265885	10.1016/j.bmcl.2012.11.069	Melatonin receptor type 1B	1
23265885	10.1016/j.bmcl.2012.11.069	Melatonin receptor type 1A	1

Data from ChEMBL 36 via Core Engine