Compound Detail

CHEMBL380437

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N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CC[C@H]1Cc2ccccc2CN1)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL380437
Phase	Preclinical
Structure Type	MOL
InChI Key	CCZXZVFJUFMBBA-NWAHQLIBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

567.8

MW (Da)

4.79

ALogP

HBA

HBD

103.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.15

EC50 1 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocyte-stimulating hormone receptor CHEMBL3795	Ki	7.15	7.15	71.0	1
Melanocortin receptor 4 CHEMBL259	Ki	7.12	7.12	76.0	1
Melanocortin receptor 4 CHEMBL259	EC50	6.85	6.85	142.0	1
Melanocortin receptor 3 CHEMBL4644	Ki	6.42	6.42	382.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocyte-stimulating hormone receptor	Ki	=	71.0	nM	7.15	Binding affinity to MC1 receptor	16376076
Melanocortin receptor 4	Ki	=	76.0	nM	7.12	Binding affinity to MC4 receptor	16376076
Melanocortin receptor 4	EC50	=	142.0	nM	6.85	Agonist potency at MC4 receptor	16376076
Melanocortin receptor 3	Ki	=	382.0	nM	6.42	Binding affinity to MC3 receptor	16376076

PubMed	DOI	Target Context	# Activities
16376076	10.1016/j.bmcl.2005.12.005	Melanocortin receptor 4	3
16376076	10.1016/j.bmcl.2005.12.005	Melanocyte-stimulating hormone receptor	1
16376076	10.1016/j.bmcl.2005.12.005	Melanocortin receptor 3	1

Data from ChEMBL 36 via Core Engine