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Compound Detail

CHEMBL437050

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CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437050
Phase Preclinical
Structure Type BOTH
InChI Key GZWUQPQBOGLSIM-VOOUCTBASA-N
4
Targets
38
Activities
3
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

1570.8
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C74H99N21O16S
MW 1570.80

Activity Summary

EC50 20 meas. best 8.43
IC50 15 meas. best 8.92
Ki 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocyte-stimulating hormone receptor
CHEMBL3795
 IC50 8.92 6.9733 1.2 3
Melanocortin receptor 3
CHEMBL4644
 EC50 8.43 7.052 3.7 5
Melanocortin receptor 3
CHEMBL4644
 IC50 7.4 7.21 40.0 4
Melanocortin receptor 4
CHEMBL259
 IC50 7.35 6.425 45.0 4
Melanocortin receptor 4
CHEMBL259
 EC50 7.19 6.5057 65.0 7
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 7.16 6.7333 70.0 3
Melanocortin receptor 5
CHEMBL4608
 IC50 6.48 5.85 330.0 4
Melanocortin receptor 5
CHEMBL4608
 EC50 6.41 6.3 390.0 5
Melanocortin receptor 3
CHEMBL4644
 Ki 6.16 6.16 690.0 1
Melanocortin receptor 4
CHEMBL259
 Ki 6.14 6.14 730.0 1
Melanocortin receptor 5
CHEMBL4608
 Ki 5.68 5.68 2100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocyte-stimulating hormone receptor IC50 = 1.2 nM 8.92 Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK2... 15771429
Melanocortin receptor 3 EC50 = 3.7 nM 8.43 Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assa... 14584947
Melanocortin receptor 3 EC50 = 5.9 nM 8.23 Effective concentration required for intracellular cAMP accumulation against Mel... 11150170
Melanocortin receptor 3 IC50 = 40.0 nM 7.4 Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK2... 15771429
Melanocortin receptor 4 IC50 = 45.0 nM 7.35 Inhibition of [125I]NDP-MSH binding to Melanocortin 4 receptor expressed in HEK2... 15771429
Melanocortin receptor 4 EC50 = 65.0 nM 7.19 Effective concentration for intracellular cAMP accumulation in human melanocorti... 15771429
Melanocyte-stimulating hormone receptor EC50 = 70.0 nM 7.16 Effective concentration for intracellular cAMP accumulation in human melanocorti... 15771429
Melanocortin receptor 3 IC50 = 71.0 nM 7.15 Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells a... 29094944
Melanocortin receptor 3 IC50 = 71.0 nM 7.15 Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK2... 15771429
Melanocortin receptor 3 IC50 = 72.0 nM 7.14 Binding affinity for Human Melanocortin 3 receptor expressed in L-cells 11150170
Melanocortin receptor 4 EC50 = 73.0 nM 7.14 Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 ... 24517312
Melanocortin receptor 4 EC50 = 180.0 nM 6.75 Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay. 14584947
Melanocortin receptor 4 EC50 = 260.0 nM 6.58 Effective concentration required for intracellular cAMP accumulation by Melanoco... 11150170
Melanocyte-stimulating hormone receptor EC50 = 300.0 nM 6.52 Effective concentration for intracellular cAMP accumulation in human melanocorti... 15771429
Melanocyte-stimulating hormone receptor EC50 = 300.0 nM 6.52 Agonist activity at human MC1R expressed in HEK293 cells assessed as induction o... 29094944
Melanocortin receptor 5 IC50 = 330.0 nM 6.48 Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK2... 15771429
Melanocortin receptor 5 EC50 = 390.0 nM 6.41 Effective concentration for intracellular cAMP accumulation in human melanocorti... 15771429
Melanocortin receptor 5 EC50 = 490.0 nM 6.31 Effective concentration required for intracellular cAMP accumulation by Melanoco... 11150170
Melanocortin receptor 3 EC50 = 520.0 nM 6.28 Effective concentration for intracellular cAMP accumulation in human melanocorti... 15771429
Melanocortin receptor 5 EC50 = 550.0 nM 6.26 Agonist activity at human MC5R expressed in HEK293 cells assessed as induction o... 29094944

Literature References

PubMed DOI Target Context # Activities
15771429 10.1021/jm049579s Melanocyte-stimulating hormone receptor 6
15771429 10.1021/jm049579s Melanocortin receptor 5 6
15771429 10.1021/jm049579s Melanocortin receptor 3 6
15771429 10.1021/jm049579s Melanocortin receptor 4 6
29094944 10.1021/acs.jmedchem.7b01295 Melanocyte-stimulating hormone receptor 4
29094944 10.1021/acs.jmedchem.7b01295 Melanocortin receptor 3 4
29094944 10.1021/acs.jmedchem.7b01295 Melanocortin receptor 4 4
29094944 10.1021/acs.jmedchem.7b01295 Melanocortin receptor 5 4
14584947 10.1021/jm030119t Melanocortin receptor 3 3
14584947 10.1021/jm030119t Melanocortin receptor 4 3
14584947 10.1021/jm030119t Melanocortin receptor 5 3
11150170 10.1021/jm000211e Melanocortin receptor 3 3
11150170 10.1021/jm000211e Melanocortin receptor 4 3
11150170 10.1021/jm000211e Melanocortin receptor 5 3
24517312 10.1021/jm500064t Melanocortin receptor 4 2
29094944 10.1021/acs.jmedchem.7b01295 Serum 1

Data from ChEMBL 36 via Core Engine