Compound Detail

CHEMBL3103594

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CC(=O)NCCc1c(-c2cccc(O)c2)oc2ccc3c(c12)CCCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3103594
Phase	Preclinical
Structure Type	MOL
InChI Key	TWVZCZJRRSBSIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

3.81

ALogP

HBA

HBD

71.7

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.68

EC50 2 meas. best 9.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	9.68	9.68	0.2	1
Unchecked CHEMBL612545	EC50	9.68	9.01	0.2	2
Unchecked CHEMBL612545	Ki	9.68	9.37	0.2	2
Melatonin receptor type 1A CHEMBL1945	Ki	9.06	9.06	0.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	0.21	nM	9.68	Intrinsic activity at human melatonin MT2 receptor expressed in CHO cells assess...	24417958
Unchecked	Ki	=	0.21	nM	9.68	Displacement of 2-[I]iodomelatonin from human melatonin MT2 receptor after 120 m...	24417958
Melatonin receptor type 1B	Ki	=	0.21	nM	9.68	Binding affinity to MT2 receptor (unknown origin) assessed as inhibition constan...	36150258
Unchecked	Ki	=	0.87	nM	9.06	Displacement of 2-[I]iodomelatonin from human melatonin MT1 receptor after 120 m...	24417958
Melatonin receptor type 1A	Ki	=	0.87	nM	9.06	Binding affinity to MT1 receptor (unknown origin) assessed as inhibition constan...	36150258
Unchecked	EC50	=	4.6	nM	8.34	Intrinsic activity at human melatonin MT1 receptor expressed in CHO cells assess...	24417958

PubMed	DOI	Target Context	# Activities
24417958	10.1016/j.bmc.2013.12.054	Unchecked	6
36150258	10.1016/j.ejmech.2022.114762	Melatonin receptor type 1A	1
36150258	10.1016/j.ejmech.2022.114762	Melatonin receptor type 1B	1

Data from ChEMBL 36 via Core Engine