Compound Detail

CHEMBL300729

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COc1cc([N+](=O)[O-])c2[nH]cc(CCNC(C)=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL300729
Phase	Preclinical
Structure Type	MOL
InChI Key	ASWXVGFQQDLSDJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.3

MW (Da)

1.76

ALogP

HBA

HBD

97.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	7.54	7.54	29.0	1
Melatonin receptor type 1A CHEMBL1945	Ki	7.31	7.31	49.0	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1B	Ki	=	29.0	nM	7.54	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ...	11960497
Melatonin receptor type 1A	Ki	=	49.0	nM	7.31	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A ...	11960497
Ribosyldihydronicotinamide dehydrogenase [quinone]	Ki	=	1000.0	nM	6.0	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