Compound Detail

CHEMBL5421355

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5421355
Phase	Preclinical
Structure Type	MOL
InChI Key	BZXDRURNUJWBEW-FKWFRFQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

785.7

MW (Da)

0.29

ALogP

HBA

HBD

247.4

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 2 meas. best 7.2

Ki 2 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocyte-stimulating hormone receptor CHEMBL4077	Kd	7.2	7.2	63.1	1
Melanocyte-stimulating hormone receptor CHEMBL4077	Ki	7.2	7.2	63.0	1
Melanocortin receptor 4 CHEMBL3719	Kd	6.6	6.6	251.2	1
Melanocortin receptor 4 CHEMBL3719	Ki	6.6	6.6	250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocyte-stimulating hormone receptor	Kd	=	63.1	nM	7.2	Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reductio...	37307241
Melanocyte-stimulating hormone receptor	Ki	=	63.0	nM	7.2	Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition ...	37307241
Melanocortin receptor 4	Kd	=	251.19	nM	6.6	Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio...	37307241
Melanocortin receptor 4	Ki	=	250.0	nM	6.6	Binding affinity to mouse MC4R 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 4	3
37307241	10.1021/acs.jmedchem.3c00432	Melanocortin receptor 3	2
37307241	10.1021/acs.jmedchem.3c00432	Melanocortin receptor 5	2

Data from ChEMBL 36 via Core Engine