Compound Detail

CHEMBL138321

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CC(=O)NCCc1coc2ccc3c(c12)CCCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL138321
Phase	Preclinical
Structure Type	MOL
InChI Key	CFJPZHWHDDRJIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

259.3

MW (Da)

2.44

ALogP

HBA

HBD

51.5

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.72

Ki 2 meas. best 9.51

IC50 1 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	9.72	9.41	0.2	2
Unchecked CHEMBL612545	Ki	9.51	9.37	0.3	2
Melatonin receptor type 1A CHEMBL1945	IC50	9.0	9.0	1.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	0.19	nM	9.72	Intrinsic activity at human melatonin MT2 receptor expressed in CHO cells assess...	24417958
Unchecked	Ki	=	0.31	nM	9.51	Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m...	24417958
Unchecked	Ki	=	0.59	nM	9.23	Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m...	24417958
Unchecked	EC50	=	0.8	nM	9.1	Intrinsic activity at human melatonin MT1 receptor expressed in CHO cells assess...	24417958
Melatonin receptor type 1A	IC50	=	1.0	nM	9.0	Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin...	9804685

PubMed	DOI	Target Context	# Activities
24417958	10.1016/j.bmc.2013.12.054	Unchecked	6
24417958	10.1016/j.bmc.2013.12.054	Mus musculus	4
9804685	10.1021/jm980026p	Melatonin receptor type 1A	1
24417958	10.1016/j.bmc.2013.12.054	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine