Compound Detail

CHEMBL254589

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CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254589
Phase	Preclinical
Structure Type	MOL
InChI Key	PWADIMGJQZHREF-GKRYNVPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

576.6

MW (Da)

6.94

ALogP

HBA

HBD

52.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 9.05

IC50 4 meas. best 8.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL2700	EC50	9.05	9.05	0.9	1
Melanocortin receptor 4 CHEMBL259	EC50	8.55	8.55	2.8	1
Melanocortin receptor 4 CHEMBL259	IC50	8.21	8.21	6.2	1
Melanocortin receptor 5 CHEMBL4608	IC50	6.89	6.89	129.4	1
Melanocortin receptor 3 CHEMBL4644	EC50	6.6	6.6	249.9	1
Melanocortin receptor 5 CHEMBL4608	EC50	6.43	6.43	372.0	1
Unchecked CHEMBL612545	EC50	6.04	6.04	905.0	1
Unchecked CHEMBL612545	IC50	5.87	5.87	1339.0	1
Melanocortin receptor 3 CHEMBL4644	IC50	5.83	5.83	1492.0	1

Parameter	Value	Units	Species
AUC	415.14	ng.hr.mL-1	Rattus norvegicus
CL	11.4	mL.min-1.kg-1	Rattus norvegicus
F	24.3	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	EC50	=	0.9	nM	9.05	Agonist activity at rat MC4R expressed in CHO cells assessed as cAMP release	18479920
Melanocortin receptor 4	EC50	=	2.8	nM	8.55	Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release	18479920
Melanocortin receptor 4	IC50	=	6.2	nM	8.21	Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells	18479920
Melanocortin receptor 5	IC50	=	129.4	nM	6.89	Binding affinity to human MC5R	18479920
Melanocortin receptor 3	EC50	=	249.9	nM	6.6	Agonist activity at human MC3R expressed in CHO cells assessed as cAMP release	18479920
Melanocortin receptor 5	EC50	=	372.0	nM	6.43	Agonist activity at human MC5R expressed in CHO cells assesses as cAMP release	18479920
Unchecked	EC50	=	905.0	nM	6.04	Agonist activity at human MC1bR expressed in CHO cells assessed as cAMP release	18479920
Unchecked	IC50	=	1339.0	nM	5.87	Binding affinity to human MC1bR	18479920
Melanocortin receptor 3	IC50	=	1492.0	nM	5.83	Binding affinity to human MC3R	18479920

PubMed	DOI	Target Context	# Activities
18479920	10.1016/j.bmcl.2008.04.049	Melanocortin receptor 4	5
18479920	10.1016/j.bmcl.2008.04.049	Unchecked	3
18479920	10.1016/j.bmcl.2008.04.049	Melanocortin receptor 3	3
18479920	10.1016/j.bmcl.2008.04.049	Melanocortin receptor 5	3
18479920	10.1016/j.bmcl.2008.04.049	Rattus norvegicus	3

Data from ChEMBL 36 via Core Engine