Compound Detail

CHEMBL55084

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COc1cc2c(CCNC(C)=O)c(I)n(C)c2cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55084
Phase	Preclinical
Structure Type	MOL
InChI Key	LJHSESASYKZFCE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.2

MW (Da)

2.38

ALogP

HBA

HBD

86.4

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	9.11	9.11	0.8	1
Melatonin receptor type 1A CHEMBL1945	Ki	8.96	8.96	1.1	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Ki	8.21	8.21	6.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1B	Ki	=	0.77	nM	9.11	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ...	11960497
Melatonin receptor type 1A	Ki	=	1.1	nM	8.96	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A ...	11960497
Ribosyldihydronicotinamide dehydrogenase [quinone]	Ki	=	6.1	nM	8.21	Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syr...	11960497

PubMed	DOI	Target Context	# Activities
11960497	10.1021/jm011053+	Unchecked	2
11960497	10.1021/jm011053+	Ribosyldihydronicotinamide dehydrogenase [quinone]	1
11960497	10.1021/jm011053+	Melatonin receptor type 1A	1
11960497	10.1021/jm011053+	Melatonin receptor type 1B	1

Data from ChEMBL 36 via Core Engine