Compound Detail

CHEMBL5413535

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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](CCCNC(N)=O)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5413535
Phase	Preclinical
Structure Type	MOL
InChI Key	MHNXMBFPJDRQLN-ZXYZSCNASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

842.7

MW (Da)

0.39

ALogP

HBA

HBD

276.5

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 8.5

Ki 4 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL3719	Kd	8.5	8.5	3.2	1
Melanocortin receptor 4 CHEMBL3719	Ki	8.49	8.49	3.2	1
Melanocortin receptor 3 CHEMBL4774	Kd	6.8	6.8	158.5	1
Melanocortin receptor 3 CHEMBL4774	Ki	6.8	6.8	160.0	1
Melanocortin receptor 5 CHEMBL4489	Kd	6.1	6.1	794.3	1
Melanocortin receptor 5 CHEMBL4489	Ki	6.1	6.1	800.0	1
Melanocyte-stimulating hormone receptor CHEMBL4077	Kd	5.9	5.9	1258.9	1
Melanocyte-stimulating hormone receptor CHEMBL4077	Ki	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	Kd	=	3.162	nM	8.5	Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio...	37307241
Melanocortin receptor 4	Ki	=	3.2	nM	8.49	Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition ...	37307241
Melanocortin receptor 3	Kd	=	158.49	nM	6.8	Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio...	37307241
Melanocortin receptor 3	Ki	=	160.0	nM	6.8	Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition ...	37307241
Melanocortin receptor 5	Kd	=	794.33	nM	6.1	Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reductio...	37307241
Melanocortin receptor 5	Ki	=	800.0	nM	6.1	Binding affinity to mouse MC5R expressed in HEK293 cells assessed as inhibition ...	37307241
Melanocyte-stimulating hormone receptor	Kd	=	1258.93	nM	5.9	Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reductio...	37307241
Melanocyte-stimulating hormone receptor	Ki	=	1300.0	nM	5.89	Binding affinity to mouse MC1R 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
37307241	10.1021/acs.jmedchem.3c00432	Unchecked	3

Data from ChEMBL 36 via Core Engine