Compound Detail

CHEMBL430239

MELATONAN

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CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL430239
Name	MELATONAN
Phase	Preclinical
Structure Type	BOTH
InChI Key	JDKLPDJLXHXHNV-MFVUMRCOSA-N

Targets

182

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1024.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C50H69N15O9
MW	1024.20

Activity Summary

EC50 109 meas. best 11.0

IC50 56 meas. best 10.0

Ki 17 meas. best 10.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	11.0	9.96	0.0	4
Anolis carolinensis CHEMBL612688	EC50	10.96	10.96	0.0	1
Melanocyte-stimulating hormone receptor CHEMBL4077	EC50	10.7	10.4867	0.0	6
Melanocortin receptor 4 CHEMBL259	Ki	10.47	9.3083	0.0	6
Melanocortin receptor 4 CHEMBL259	EC50	10.4	8.8927	0.0	22
Melanocortin receptor 4 CHEMBL3719	EC50	10.4	10.22	0.0	6
Melanocortin receptor 3 CHEMBL4644	EC50	10.21	8.7505	0.1	21
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	10.2	9.2327	0.1	22
Melanocortin receptor 5 CHEMBL4489	EC50	10.17	9.745	0.1	6
Melanocyte-stimulating hormone receptor CHEMBL3795	IC50	10.0	9.2169	0.1	16
Melanocyte-stimulating hormone receptor CHEMBL3795	Ki	10.0	9.9275	0.1	4
Melanocortin receptor 3 CHEMBL4774	EC50	9.89	9.7433	0.1	6
Melanocortin receptor 4 CHEMBL259	IC50	9.14	8.8	0.7	13
Melanocortin receptor 3 CHEMBL4644	Ki	9.03	8.1767	0.9	6
Melanocortin receptor 3 CHEMBL4644	IC50	8.92	8.6267	1.2	12
Melanocortin receptor 5 CHEMBL4608	EC50	8.83	8.3033	1.5	15
Melanocortin receptor 5 CHEMBL4608	IC50	8.82	8.066	1.5	15
Melanocortin receptor 5 CHEMBL4608	Ki	7.4	7.4	39.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	5.8	-	-
T1/2	2.1	-	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	0.01	nM	11.0	Activity expressed as EC50 was measured in lizard.	7752197
Anolis carolinensis	EC50	=	0.011	nM	10.96	Biological activity using the lizard skin (Anolis carolinensis) assay. The value...	13678399
Melanocyte-stimulating hormone receptor	EC50	=	0.02	nM	10.7	Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells	12477357
Melanocyte-stimulating hormone receptor	EC50	=	0.02	nM	10.7	Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)	12086493
Melanocyte-stimulating hormone receptor	EC50	=	0.021	nM	10.68	Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase a...	15615519
Melanocyte-stimulating hormone receptor	EC50	=	0.022	nM	10.66	Effective concentration for mouse Melanocortin-1 receptor	15828845
Melanocyte-stimulating hormone receptor	EC50	=	0.03	nM	10.52	Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation b...	25347033
Melanocortin receptor 4	Ki	=	0.03388	nM	10.47	Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells...	36808973
Melanocortin receptor 4	EC50	=	0.04	nM	10.4	Effective concentration for intracellular cAMP accumulation in L-cells expressin...	9171884
Melanocortin receptor 4	EC50	=	0.04	nM	10.4	Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase a...	15615519
Melanocortin receptor 4	EC50	=	0.05	nM	10.3	Agonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells af...	25699138
Melanocortin receptor 4	EC50	=	0.053	nM	10.28	Effective concentration for mouse Melanocortin-4 receptor	15828845
Melanocortin receptor 4	EC50	=	0.057	nM	10.24	Effective concentration required for the biological activity against human Melan...	13678399
Melanocortin receptor 4	EC50	=	0.06	nM	10.22	Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation b...	25347033
Melanocortin receptor 3	EC50	=	0.06166	nM	10.21	Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 c...	34197114
Melanocortin receptor 3	EC50	=	0.06166	nM	10.21	Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP prod...	36167503
Melanocyte-stimulating hormone receptor	EC50	=	0.0631	nM	10.2	Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assess...	36808973
Melanocortin receptor 5	EC50	=	0.068	nM	10.17	Effective concentration for mouse Melanocortin-5 receptor	15828845
Melanocortin receptor 4	EC50	=	0.087	nM	10.06	Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells	12477357
Melanocortin receptor 4	EC50	=	0.087	nM	10.06	Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)	12086493

Literature References

PubMed	DOI	Target Context	# Activities
7473600	10.1021/jm00023a012	Melanocyte-stimulating hormone receptor	12
7473600	10.1021/jm00023a012	ADMET	6
9276019	10.1021/jm970018t	Melanocyte-stimulating hormone receptor	6
33190475	10.1021/acs.jmedchem.0c01620	Melanocortin receptor 4	5
33190475	10.1021/acs.jmedchem.0c01620	Melanocortin receptor 3	5
28972753	10.1021/acs.jmedchem.7b00353	Melanocortin receptor 4	4
26218460	10.1021/acs.jmedchem.5b00102	Melanocyte-stimulating hormone receptor	4
17154518	10.1021/jm060768f	Melanocortin receptor 3	4
25699148	10.1021/ml500436s	Melanocortin receptor 5	4
17154518	10.1021/jm060768f	Melanocyte-stimulating hormone receptor	4
17154518	10.1021/jm060768f	Melanocortin receptor 4	4
17154518	10.1021/jm060768f	Melanocortin receptor 5	4
36167503	10.1021/acs.jmedchem.2c00793	Unchecked	4
7752197	10.1021/jm00010a018	Unchecked	4
25699148	10.1021/ml500436s	Melanocyte-stimulating hormone receptor	4
25699148	10.1021/ml500436s	Melanocortin receptor 3	4
25699148	10.1021/ml500436s	Melanocortin receptor 4	4
25347033	10.1021/jm501027w	Unchecked	4
18088090	10.1021/jm070461w	Melanocortin receptor 3	3
18088090	10.1021/jm070461w	Melanocyte-stimulating hormone receptor	3

Data from ChEMBL 36 via Core Engine