Compound Detail

CHEMBL52755

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL52755
Phase	Preclinical
Structure Type	MOL
InChI Key	XDXQGYQOFIFBMS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.2

MW (Da)

2.37

ALogP

HBA

HBD

97.3

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	9.77	9.77	0.2	1
Melatonin receptor type 1A CHEMBL1945	Ki	9.52	9.52	0.3	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Ki	7.16	7.16	70.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1B	Ki	=	0.17	nM	9.77	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ...	11960497
Melatonin receptor type 1A	Ki	=	0.3	nM	9.52	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A ...	11960497
Ribosyldihydronicotinamide dehydrogenase [quinone]	Ki	=	70.0	nM	7.16	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