Compound Detail

CHEMBL3648367

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COc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3648367
Phase	Preclinical
Structure Type	MOL
InChI Key	HYWXBNWGKSZHFA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

274.3

MW (Da)

2.39

ALogP

HBA

HBD

64.4

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.55

Ki 2 meas. best 9.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	9.82	9.82	0.1	1
Melatonin receptor type 1B CHEMBL1946	IC50	9.55	9.55	0.3	1
Melatonin receptor type 1A CHEMBL1945	Ki	9.35	9.35	0.5	1
Melatonin receptor type 1A CHEMBL1945	IC50	9.27	9.27	0.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1B	Ki	=	0.15	nM	9.82	Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell memb...	33682410
Melatonin receptor type 1B	IC50	=	0.28	nM	9.55	Binding Assay: Binding assay using melatonin receptors 1 or 2.	-
Melatonin receptor type 1A	Ki	=	0.45	nM	9.35	Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell memb...	33682410
Melatonin receptor type 1A	IC50	=	0.54	nM	9.27	Binding Assay: Binding assay using melatonin receptors 1 or 2.	-

PubMed	DOI	Target Context	# Activities
33682410	10.1021/acs.jmedchem.0c01836	Melatonin receptor type 1A	1
33682410	10.1021/acs.jmedchem.0c01836	Melatonin receptor type 1B	1

Data from ChEMBL 36 via Core Engine