Compound Detail

CHEMBL3577996

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C[C@@H]1NC(=O)C(CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3577996
Phase	Preclinical
Structure Type	MOL
InChI Key	IJUWOYISGCBYSL-KVDLRQQCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

949.1

MW (Da)

-1.14

ALogP

HBA

HBD

303.1

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 9.1

Ki 2 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL3719	Kd	9.1	9.1	0.8	1
Melanocortin receptor 4 CHEMBL3719	Ki	9.1	9.1	0.8	1
Melanocortin receptor 3 CHEMBL4774	Kd	6.9	6.9	125.9	1
Melanocortin receptor 3 CHEMBL4774	Ki	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	Kd	=	0.7943	nM	9.1	Displacement of MTII from mouse MC4R expressed in HEK293 cells	25898270
Melanocortin receptor 4	Ki	=	0.79	nM	9.1	Displacement of MTII from mouse MC4R expressed in HEK293 cells	25898270
Melanocortin receptor 3	Kd	=	125.89	nM	6.9	Displacement of MTII from mouse MC3R expressed in HEK293 cells	25898270
Melanocortin receptor 3	Ki	=	130.0	nM	6.89	Displacement of MTII from mouse MC3R expressed in HEK293 cells	25898270

PubMed	DOI	Target Context	# Activities
25898270	10.1021/acs.jmedchem.5b00184	Melanocortin receptor 3	2
25898270	10.1021/acs.jmedchem.5b00184	Melanocortin receptor 4	2
25898270	10.1021/acs.jmedchem.5b00184	Melanocyte-stimulating hormone receptor	1
25898270	10.1021/acs.jmedchem.5b00184	Melanocortin receptor 5	1

Data from ChEMBL 36 via Core Engine