Compound Detail

CHEMBL2314251

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COc1ccc2cccc([C@@H]3C[C@H]3NC(C)=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2314251
Phase	Preclinical
Structure Type	MOL
InChI Key	DXPRLOUMNJZFPU-JKSUJKDBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

255.3

MW (Da)

2.84

ALogP

HBA

HBD

38.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.52

EC50 1 meas. best 6.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1A CHEMBL1945	Ki	9.52	9.52	0.3	1
Melatonin receptor type 1B CHEMBL1946	Ki	9.15	9.15	0.7	1
Unchecked CHEMBL612545	Ki	8.8	8.8	1.6	1
Xenopus laevis CHEMBL613478	EC50	6.81	6.81	155.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1A	Ki	=	0.3	nM	9.52	Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres...	23265885
Melatonin receptor type 1B	Ki	=	0.7	nM	9.15	Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres...	23265885
Unchecked	Ki	=	1.6	nM	8.8	Displacement of [125I]2-iodomelatonin from melatonin receptor in chicken brain m...	23265885
Xenopus laevis	EC50	=	155.0	nM	6.81	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
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