Compound Detail

CHEMBL139410

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CCCc1cc(CCNC(C)=O)c2cc(OC)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL139410
Phase	Preclinical
Structure Type	MOL
InChI Key	PCPNZTFUPSDJNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.4

MW (Da)

3.48

ALogP

HBA

HBD

38.3

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.55

IC50 1 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.55	9.48	0.3	4
Melatonin receptor type 1A CHEMBL1945	IC50	8.2	8.2	6.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.28	nM	9.55	Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel...	22301214
Unchecked	Ki	=	0.28	nM	9.55	Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel...	22301214
Unchecked	Ki	=	0.39	nM	9.41	Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel...	22301214
Unchecked	Ki	=	0.39	nM	9.41	Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel...	22301214
Melatonin receptor type 1A	IC50	=	6.31	nM	8.2	Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin...	9804685

PubMed	DOI	Target Context	# Activities
22301214	10.1016/j.ejmech.2012.01.027	Unchecked	4
9804685	10.1021/jm980026p	Melatonin receptor type 1A	1

Data from ChEMBL 36 via Core Engine