Compound Detail

CHEMBL52801

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COc1ccccc1CCNC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL52801
Phase	Preclinical
Structure Type	MOL
InChI Key	KYWSQJQPFHBYJL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

193.2

MW (Da)

1.37

ALogP

HBA

HBD

38.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.67

IC50 1 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor CHEMBL2094268	IC50	8.52	8.52	3.0	1
Melatonin receptor CHEMBL2095154	Ki	6.67	6.468	213.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor	IC50	=	3.0	nM	8.52	Inhibition of 2-[125I]iodomelatonin stimulated calcium dependent dopamine releas...	8411005
Melatonin receptor	Ki	=	213.0	nM	6.67	Competitive binding by the displacement of 2-[125I]- Iodomelatonin binding from ...	7783136
Melatonin receptor	Ki	=	213.8	nM	6.67	Binding affinity against chicken brain melatonin receptors using 2-[125I]iodomel...	9057860
Melatonin receptor	Ki	=	420.0	nM	6.38	Binding affinity to compete for 2-[125I]iodomelatonin binding to chicken retinal...	8411005
Melatonin receptor	Ki	=	420.0	nM	6.38	Binding affinity towards melatonin receptor in Chicken retinal membranes	8627603
Melatonin receptor	Ki	=	573.0	nM	6.24	Binding affinity towards melatonin receptor in chicken brain.	8627603

PubMed	DOI	Target Context	# Activities
8411005	10.1021/jm00072a008	Melatonin receptor	4
8627603	10.1021/jm9508189	Melatonin receptor	2
7783136	10.1021/jm00012a004	Melatonin receptor	1
9748358	10.1021/jm9810093	Melatonin receptor	1
9057860	10.1021/jm960680+	Melatonin receptor	1

Data from ChEMBL 36 via Core Engine