Compound Detail

CHEMBL521826

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COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521826
Phase	Preclinical
Structure Type	MOL
InChI Key	CQWNTRFWWAONMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

2.93

ALogP

HBA

HBD

80.6

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	7.64	7.64	22.9	1
Unchecked CHEMBL612545	IC50	7.64	7.64	23.0	1
Melatonin receptor type 1B CHEMBL1946	IC50	5.34	5.34	4580.0	1
Melatonin receptor type 1A CHEMBL1945	IC50	5.27	5.27	5350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	23.0	nM	7.64	Inhibition of MT3 melatonin binding site from hamster brain membrane	18372181
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	22.91	nM	7.64	Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse...	18400335
Melatonin receptor type 1B	IC50	=	4580.0	nM	5.34	Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK29...	18372181
Melatonin receptor type 1A	IC50	=	5350.0	nM	5.27	Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK29...	18372181

PubMed	DOI	Target Context	# Activities
18372181	10.1016/j.bmc.2008.03.036	Unchecked	3
18372181	10.1016/j.bmc.2008.03.036	Melatonin receptor type 1A	1
18372181	10.1016/j.bmc.2008.03.036	Melatonin receptor type 1B	1
18400335	10.1016/j.ejmech.2008.02.012	Ribosyldihydronicotinamide dehydrogenase [quinone]	1

Data from ChEMBL 36 via Core Engine