Compound Detail

CHEMBL458209

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CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458209
Phase	Preclinical
Structure Type	MOL
InChI Key	MZUIKFQBGPXOJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

1.92

ALogP

HBA

HBD

63.2

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	7.68	7.68	20.9	2
Melatonin receptor type 1A CHEMBL1945	IC50	6.32	6.32	477.0	1
Melatonin receptor type 1B CHEMBL1946	IC50	6.06	6.06	879.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	20.89	nM	7.68	Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse...	18400335
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	21.0	nM	7.68	Binding affinity to human low affinity melatonin (MT3) site of quinone reductase...	21377769
Melatonin receptor type 1A	IC50	=	477.0	nM	6.32	Binding affinity to human MT1 receptor	21377769
Melatonin receptor type 1B	IC50	=	879.0	nM	6.06	Binding affinity to human MT2 receptor	21377769

PubMed	DOI	Target Context	# Activities
21377769	10.1016/j.ejmech.2011.02.010	Unchecked	2
18400335	10.1016/j.ejmech.2008.02.012	Ribosyldihydronicotinamide dehydrogenase [quinone]	1
21377769	10.1016/j.ejmech.2011.02.010	Melatonin receptor type 1A	1
21377769	10.1016/j.ejmech.2011.02.010	Melatonin receptor type 1B	1
21377769	10.1016/j.ejmech.2011.02.010	Ribosyldihydronicotinamide dehydrogenase [quinone]	1

Data from ChEMBL 36 via Core Engine