Compound Detail

CHEMBL2314252

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COc1ccc2ccccc2c1[C@@H]1C[C@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2314252
Phase	Preclinical
Structure Type	MOL
InChI Key	RTTDJZBASRHBJW-ZIAGYGMSSA-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 8.59

EC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	8.59	8.59	2.6	1
Melatonin receptor type 1A CHEMBL1945	Ki	8.43	8.43	3.7	1
Unchecked CHEMBL612545	Ki	7.82	7.82	15.0	1
Xenopus laevis CHEMBL613478	EC50	7.0	7.0	101.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1B	Ki	=	2.6	nM	8.59	Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres...	23265885
Melatonin receptor type 1A	Ki	=	3.7	nM	8.43	Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres...	23265885
Unchecked	Ki	=	15.0	nM	7.82	Displacement of [125I]2-iodomelatonin from melatonin receptor in chicken brain m...	23265885
Xenopus laevis	EC50	=	101.0	nM	7.0	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