Melatonin

Representations & DB's id
ChEBI:	CHEBI:16796
ChEMBL:	CHEMBL45
PubChem:	896
IUPAC:	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
Standard InChI:	InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Standard InChI Key:	DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES:	COc1ccc2c(c1)c(CCN=C(O)C)c[nH]2

Molecular propeties
AlogP:	1.86
Hydrogen bonds acceptors:	2
Hydrogen bonds donors:	2
Rotatable bonds:	4
Number of rings:	2
Molecular Weight:	232.12
Topological polar surface area:	54.1
Number of aromatic rings:	2
Fsp3:	0.308
Number of carbons:	13

Plant sources

Part of plant	Plant name	Ref.
Semen	Juglans regia

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
Ki	0.3 nM	Melatonin receptor 1B	P49286
Ki	0.14 nM	Melatonin receptor 1A	P48039
Ki	0.41 nM	Melatonin receptor 1B	P49286
EC50	2.24 nM	Melatonin receptor 1A	P48039
EC50	0.49 nM	Melatonin receptor 1B	P49286
EC50	1.92 nM	Melatonin receptor 1A	P48039
EC50	0.47 nM	Melatonin receptor 1B	P49286
Ki	0.2 nM	Melatonin receptor 1A	P48039
Ki	0.29 nM	Melatonin receptor 1B	P49286
Ki	0.195 nM	Melatonin receptor 1B	P49286
Ki	0.0823 nM	Melatonin receptor 1A	P48039
Ki	0.12 nM	Melatonin receptor 1A	P48039
Ki	0.31 nM	Melatonin receptor 1B	P49286
Ki	0.3 nM	Melatonin receptor 1A	P48039
Ki	0.7 nM	Melatonin receptor 1B	P49286
Ki	0.3 nM	Melatonin receptor 1A	P48039
Ki	0.7 nM	Melatonin receptor 1B	P49286
Ki	0.2884 nM	Melatonin receptor 1A	P48039
Ki	0.2818 nM	Melatonin receptor 1B	P49286
Ki	0.2884 nM	Melatonin receptor 1A	P48039
Ki	0.2818 nM	Melatonin receptor 1B	P49286
Ki	0.39 nM	Melatonin receptor 1A	P48039
Ki	0.35 nM	Melatonin receptor 1B	P49286
Ki	0.3236 nM	Melatonin receptor 1A	P48039
Ki	0.257 nM	Melatonin receptor 1B	P49286
Ki	0.2 nM	Melatonin receptor 1A	P48039
Ki	0.3 nM	Melatonin receptor 1B	P49286
Ki	0.389 nM	Melatonin receptor 1A	P48039
Ki	0.3548 nM	Melatonin receptor 1B	P49286
Ki	0.263 nM	Melatonin receptor 1A	P48039
Ki	0.3388 nM	Melatonin receptor 1B	P49286
Ki	0.1413 nM	Melatonin receptor 1A	P48039
Ki	0.2399 nM	Melatonin receptor 1B	P49286
IC50	0.2 nM	Melatonin receptor 1A	P48039
IC50	0.53 nM	Melatonin receptor 1B	P49286
IC50	11300 nM	Quinone reductase 2	P16083
IC50	0.18 nM	Melatonin receptor 1A	P48039
Ki	0.11 nM	Melatonin receptor 1A	P48039
Ki	0.14 nM	Melatonin receptor 1A	P48039
Ki	0.41 nM	Melatonin receptor 1B	P49286
EC50	0.49 nM	Melatonin receptor 1B	P49286
Ki	0.4571 nM	Melatonin receptor 1A	P48039
Ki	0.955 nM	Melatonin receptor 1B	P49286
Ki	0.525 nM	Melatonin receptor 1A	P48039
Ki	0.741 nM	Melatonin receptor 1B	P49286
Ki	0.296 nM	Melatonin receptor 1A	P48039
Ki	0.429 nM	Melatonin receptor 1B	P49286
EC50	0.49 nM	Melatonin receptor 1B	P49286
EC50	2.2 nM	Melatonin receptor 1A	P48039
Ki	0.6166 nM	Melatonin receptor 1B	P49286
Ki	0.3311 nM	Melatonin receptor 1A	P48039
Potency	0.8 nM	Prelamin-A/C	P02545
Potency	39810.7 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	22387.2 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	14125.4 nM	Ras-related protein Rab-9A	P51151
Potency	56234.1 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	39810.7 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	84921.4 nM	Peripheral myelin protein 22	Q01453
Potency	1.6 nM	Bloom syndrome protein	P54132
Potency	28183.8 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	1.6 nM	Bloom syndrome protein	P54132
Potency	10000 nM	Cytochrome P450 2D6	P10635
Potency	19952.6 nM	Cytochrome P450 3A4	P08684
Potency	19952.6 nM	Cytochrome P450 3A4	P08684
Potency	177.8 nM	M-phase phosphoprotein 8	Q99549
Potency	10000 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	28183.8 nM	Chromobox protein homolog 1	P83916
Potency	29081 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Ki	0.25 nM	Melatonin receptor 1A	P48039
Ki	0.34 nM	Melatonin receptor 1B	P49286
EC50	0.42 nM	Melatonin receptor 1B	P49286
EC50	1.5 nM	Melatonin receptor 1A	P48039
IC50	0.2 nM	Melatonin receptor 1A	P48039
IC50	0.53 nM	Melatonin receptor 1B	P49286
IC50	64.6 nM	Quinone reductase 2	P16083
EC50	0.0257 nM	Melatonin receptor 1A	P48039
EC50	0.8511 nM	Melatonin receptor 1B	P49286
Ki	0.24 nM	Melatonin receptor 1A	P48039
Ki	0.21 nM	Melatonin receptor 1B	P49286
Ki	0.22 nM	Melatonin receptor 1A	P48039
Ki	0.35 nM	Melatonin receptor 1B	P49286
EC50	0.026 nM	Melatonin receptor 1A	P48039
Ki	0.24 nM	Melatonin receptor 1A	P48039
Ki	0.21 nM	Melatonin receptor 1B	P49286
EC50	0.82 nM	Melatonin receptor 1B	P49286
Ki	0.37 nM	Melatonin receptor 1A	P48039
Ki	0.263 nM	Melatonin receptor 1A	P48039
Ki	0.3388 nM	Melatonin receptor 1B	P49286
Ki	0.25 nM	Melatonin receptor 1A	P48039
Ki	0.34 nM	Melatonin receptor 1B	P49286
Potency	562.3 nM	Geminin	O75496
Potency	74978 nM	Interleukin-8	P10145
Potency	74978 nM	Nuclear receptor ROR-gamma	P51449
Potency	42163.2 nM	Nuclear receptor ROR-gamma	P51449
IC50	11300 nM	Quinone reductase 2	P16083
Ki	0.5 nM	Melatonin receptor 1B	P49286
Ki	0.2 nM	Melatonin receptor 1A	P48039
Ki	0.429 nM	Melatonin receptor 1B	P49286
Ki	0.296 nM	Melatonin receptor 1A	P48039
IC50	0.53 nM	Melatonin receptor 1A	P48039
Ki	0.35 nM	Melatonin receptor 1A	P48039
IC50	0.44 nM	Melatonin receptor 1A	P48039
Ki	0.4571 nM	Melatonin receptor 1A	P48039
Ki	0.955 nM	Melatonin receptor 1B	P49286
Ki	0.14 nM	Melatonin receptor 1A	P48039
Ki	0.41 nM	Melatonin receptor 1B	P49286
Ki	0.091 nM	Melatonin receptor 1A	P48039
Ki	0.15 nM	Melatonin receptor 1B	P49286
EC50	0.098 nM	Melatonin receptor 1A	P48039
EC50	0.069 nM	Melatonin receptor 1B	P49286
Others	100 %	Melatonin receptor 1A	P48039
Others	100 %	Melatonin receptor 1B	P49286
Ki	0.091 nM	Melatonin receptor 1A	P48039
Ki	0.15 nM	Melatonin receptor 1B	P49286
Ki	0.4571 nM	Melatonin receptor 1A	P48039
Ki	0.955 nM	Melatonin receptor 1B	P49286
Kd	0.15 nM	Melatonin receptor 1A	P48039
Kd	0.15 nM	Melatonin receptor 1B	P49286
Ki	0.23 nM	Melatonin receptor 1A	P48039
Ki	0.52 nM	Melatonin receptor 1B	P49286
Ki	0.25 nM	Melatonin receptor 1A	P48039
Ki	0.34 nM	Melatonin receptor 1B	P49286
IC50	0.11 nM	Melatonin receptor 1A	P48039

Melatonin

Representations & DB's id

Molecular propeties

Plant sources

In vitro data