Compound Detail

CHEMBL53622

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COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL53622
Phase	Preclinical
Structure Type	MOL
InChI Key	USKJEFUUVUZOGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

1.77

ALogP

HBA

HBD

86.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.51

IC50 1 meas. best 9.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	9.51	9.51	0.3	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Ki	9.51	9.51	0.3	1
Melatonin receptor type 1B CHEMBL1946	Ki	6.71	6.71	194.0	1
Melatonin receptor type 1A CHEMBL1945	Ki	5.07	5.07	8560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	0.309	nM	9.51	Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse...	18400335
Ribosyldihydronicotinamide dehydrogenase [quinone]	Ki	=	0.31	nM	9.51	Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syr...	11960497
Melatonin receptor type 1B	Ki	=	194.0	nM	6.71	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ...	11960497
Melatonin receptor type 1A	Ki	=	8560.0	nM	5.07	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A ...	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
18400335	10.1016/j.ejmech.2008.02.012	Ribosyldihydronicotinamide dehydrogenase [quinone]	1

Data from ChEMBL 36 via Core Engine