Compound Detail

CHEMBL494566

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COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494566
Phase	Preclinical
Structure Type	MOL
InChI Key	CUUQICZMRYXTLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.4

MW (Da)

3.07

ALogP

HBA

HBD

68.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.75	7.75	18.0	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	7.74	7.74	18.2	1
Melatonin receptor type 1B CHEMBL1946	IC50	6.41	6.41	389.0	1
Melatonin receptor type 1A CHEMBL1945	IC50	5.41	5.41	3880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	18.0	nM	7.75	Inhibition of MT3 melatonin binding site from hamster brain membrane	18372181
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	18.2	nM	7.74	Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expresse...	18400335
Melatonin receptor type 1B	IC50	=	389.0	nM	6.41	Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK29...	18372181
Melatonin receptor type 1A	IC50	=	3880.0	nM	5.41	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