Compound Detail

CHEMBL103817

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CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL103817
Phase	Preclinical
Structure Type	BOTH
InChI Key	OHBCPCNJWIQQPW-SSNHPIBPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

735.9

MW (Da)

0.57

ALogP

HBA

HBD

268.4

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C38H45N11O5
MW	735.85
Aromatic Rings	5
Heavy Atoms	54
NP-Likeness	0.12

Activity Summary

EC50 4 meas. best 8.11

Kd 4 meas. best 8.09

IC50 3 meas. best 7.58

Ki 1 meas. best 6.53

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL3719	EC50	8.11	8.11	7.8	1
Melanocortin receptor 4 CHEMBL3719	Kd	8.09	8.09	8.1	1
Melanocortin receptor 4 CHEMBL259	Kd	7.82	7.82	15.1	1
Melanocortin receptor 4 CHEMBL3719	IC50	7.58	7.58	26.0	1
Melanocortin receptor 5 CHEMBL4489	EC50	7.46	7.46	34.7	1
Melanocyte-stimulating hormone receptor CHEMBL4077	EC50	7.01	6.895	98.4	2
Melanocortin receptor 3 CHEMBL4774	Kd	6.53	6.285	295.1	2
Melanocortin receptor 3 CHEMBL4774	Ki	6.53	6.53	295.0	1
Melanocortin receptor 3 CHEMBL4774	IC50	5.84	5.84	1430.0	1
Melanocyte-stimulating hormone receptor CHEMBL4077	IC50	5.79	5.79	1630.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	EC50	=	7.78	nM	8.11	Agonist activity of compound towards mouse Melanocortin-4 receptor (mMC4R); part...	12086493
Melanocortin receptor 4	Kd	=	8.128	nM	8.09	Antagonist activity against mouse MC4R expressed in HEK293 cells assessed as NDP...	26959173
Melanocortin receptor 4	Kd	=	15.14	nM	7.82	Antagonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed...	29669202
Melanocortin receptor 4	IC50	=	26.0	nM	7.58	Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated...	26959173
Melanocortin receptor 5	EC50	=	34.7	nM	7.46	Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)	12086493
Melanocyte-stimulating hormone receptor	EC50	=	98.4	nM	7.01	Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumu...	26959173
Melanocyte-stimulating hormone receptor	EC50	=	167.0	nM	6.78	Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)	12086493
Melanocortin receptor 3	Kd	=	295.12	nM	6.53	Agonist activity of compound towards mouse Melanocortin-3 receptor (mMC3R); part...	12086493
Melanocortin receptor 3	Ki	=	295.0	nM	6.53	Binding constant (Ki) at mouse Melanocortin-3 receptor	12086493
Melanocortin receptor 3	Kd	=	912.01	nM	6.04	Antagonist activity against mouse MC3R expressed in HEK293 cells assessed as NDP...	26959173
Melanocortin receptor 3	IC50	=	1430.0	nM	5.84	Displacement of 125I-NDP-MSH from mouse MC3R expressed in HEK293 cells incubated...	26959173
Melanocyte-stimulating hormone receptor	IC50	=	1630.0	nM	5.79	Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated...	26959173

Literature References

PubMed	DOI	Target Context	# Activities
29669202	10.1021/acs.jmedchem.8b00238	Melanocortin receptor 4	5
26959173	10.1021/acs.jmedchem.5b01894	Melanocortin receptor 3	4
26959173	10.1021/acs.jmedchem.5b01894	Melanocortin receptor 4	4
26959173	10.1021/acs.jmedchem.5b01894	Melanocyte-stimulating hormone receptor	3
12086493	10.1021/jm010524p	Melanocortin receptor 3	2
12086493	10.1021/jm010524p	Melanocyte-stimulating hormone receptor	1
12086493	10.1021/jm010524p	Melanocortin receptor 4	1
12086493	10.1021/jm010524p	Melanocortin receptor 5	1
26959173	10.1021/acs.jmedchem.5b01894	Melanocortin receptor 5	1

Data from ChEMBL 36 via Core Engine