Compound Detail

CHEMBL300056

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COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL300056
Phase	Preclinical
Structure Type	MOL
InChI Key	SSMGLPFXFMFFBY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.2

MW (Da)

2.47

ALogP

HBA

HBD

43.3

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.33

IC50 1 meas. best 10.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor type 1B CHEMBL1946	Ki	10.33	10.33	0.0	1
Melatonin receptor type 1A CHEMBL1945	Ki	10.1	10.1	0.1	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Ki	10.06	10.06	0.1	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	10.05	10.05	0.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor type 1B	Ki	=	0.047	nM	10.33	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B ...	11960497
Melatonin receptor type 1A	Ki	=	0.08	nM	10.1	Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A ...	11960497
Ribosyldihydronicotinamide dehydrogenase [quinone]	Ki	=	0.088	nM	10.06	Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syr...	11960497
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	0.08913	nM	10.05	Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse...	18400335

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