Compound Detail

CHEMBL2314253

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COc1ccc2ccc(OC)c([C@@H]3C[C@H]3NC(C)=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2314253
Phase	Preclinical
Structure Type	MOL
InChI Key	VJGODNYYEUTWJZ-HUUCEWRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

2.85

ALogP

HBA

HBD

47.6

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.22

EC50 1 meas. best 11.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xenopus laevis CHEMBL613478	EC50	11.0	11.0	0.0	1
Melatonin receptor type 1A CHEMBL1945	Ki	10.22	10.22	0.1	1
Melatonin receptor type 1B CHEMBL1946	Ki	9.7	9.7	0.2	1
Unchecked CHEMBL612545	Ki	9.34	9.34	0.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Xenopus laevis	EC50	=	0.01	nM	11.0	Antimelanogenic activity in Xenopus laevis tadpoles assessed as melanophore aggr...	23265885
Melatonin receptor type 1A	Ki	=	0.06	nM	10.22	Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres...	23265885
Melatonin receptor type 1B	Ki	=	0.2	nM	9.7	Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres...	23265885
Unchecked	Ki	=	0.46	nM	9.34	Displacement of [125I]2-iodomelatonin from melatonin receptor in chicken brain m...	23265885

PubMed	DOI	Target Context	# Activities
23265885	10.1016/j.bmcl.2012.11.069	Xenopus laevis	2
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