Compound Detail

CHEMBL5405613

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CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5405613
Phase	Preclinical
Structure Type	MOL
InChI Key	KUHFSOMJOLGPCY-MBEDZMRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

855.8

MW (Da)

0.59

ALogP

HBA

HBD

283.3

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 8.2

Ki 4 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL3719	Kd	8.2	8.2	6.3	1
Melanocortin receptor 4 CHEMBL3719	Ki	8.2	8.2	6.3	1
Melanocortin receptor 3 CHEMBL4774	Kd	7.7	7.7	19.9	1
Melanocortin receptor 3 CHEMBL4774	Ki	7.7	7.7	20.0	1
Melanocyte-stimulating hormone receptor CHEMBL4077	Kd	7.3	7.3	50.1	1
Melanocyte-stimulating hormone receptor CHEMBL4077	Ki	7.3	7.3	50.0	1
Melanocortin receptor 5 CHEMBL4489	Kd	6.0	6.0	1000.0	1
Melanocortin receptor 5 CHEMBL4489	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	Kd	=	6.31	nM	8.2	Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio...	37307241
Melanocortin receptor 4	Ki	=	6.3	nM	8.2	Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition ...	37307241
Melanocortin receptor 3	Kd	=	19.95	nM	7.7	Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio...	37307241
Melanocortin receptor 3	Ki	=	20.0	nM	7.7	Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition ...	37307241
Melanocyte-stimulating hormone receptor	Kd	=	50.12	nM	7.3	Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reductio...	37307241
Melanocyte-stimulating hormone receptor	Ki	=	50.0	nM	7.3	Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition ...	37307241
Melanocortin receptor 5	Kd	=	1000.0	nM	6.0	Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reductio...	37307241
Melanocortin receptor 5	Ki	=	1000.0	nM	6.0	Binding affinity to mouse MC5R expressed in HEK293 cells assessed as inhibition ...	37307241

PubMed	DOI	Target Context	# Activities
37307241	10.1021/acs.jmedchem.3c00432	Melanocyte-stimulating hormone receptor	3
37307241	10.1021/acs.jmedchem.3c00432	Melanocortin receptor 3	3
37307241	10.1021/acs.jmedchem.3c00432	Melanocortin receptor 4	3
37307241	10.1021/acs.jmedchem.3c00432	Melanocortin receptor 5	3

Data from ChEMBL 36 via Core Engine