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Compound Detail

CHEMBL3422426

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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](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422426
Phase Preclinical
Structure Type BOTH
InChI Key GGYWLZFXFKFWKL-XOJVSUSESA-N
7
Targets
27
Activities
4
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

1074.3
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C54H71N15O9
MW 1074.26

Activity Summary

IC50 10 meas. best 9.7
Kd 6 meas. best 10.4
Ki 6 meas. best 10.55
EC50 5 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 10.55 10.545 0.0 2
Melanocortin receptor 4
CHEMBL3719
 Kd 10.4 9.7667 0.0 3
Melanocortin receptor 3
CHEMBL4644
 Ki 9.89 9.89 0.1 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 IC50 9.7 9.7 0.2 2
Melanocortin receptor 3
CHEMBL4774
 Kd 9.5 9.1333 0.3 3
Melanocortin receptor 4
CHEMBL3719
 Ki 9.2 9.2 0.6 1
Melanocortin receptor 3
CHEMBL4774
 Ki 9.2 9.2 0.6 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 9.19 9.18 0.6 2
Melanocortin receptor 5
CHEMBL4489
 EC50 8.64 8.63 2.3 2
Melanocortin receptor 3
CHEMBL4774
 EC50 8.52 8.52 3.0 1
Melanocortin receptor 4
CHEMBL259
 IC50 8.48 7.95 3.3 4
Melanocortin receptor 3
CHEMBL4644
 IC50 8.07 7.575 8.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 0.02818 nM 10.55 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293... 33190475
Melanocortin receptor 4 Ki = 0.029 nM 10.54 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC4R expressed in HEK293... 33190475
Melanocortin receptor 4 Kd = 0.03981 nM 10.4 Displacement of MTII from mouse MC4R expressed in HEK293 cells 25898270
Melanocortin receptor 3 Ki = 0.129 nM 9.89 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293... 33190475
Melanocortin receptor 3 Ki = 0.1288 nM 9.89 Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293... 33190475
Melanocyte-stimulating hormone receptor IC50 = 0.1995 nM 9.7 Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in... 38345933
Melanocyte-stimulating hormone receptor IC50 = 0.2 nM 9.7 Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in... 38345933
Melanocortin receptor 4 Kd = 0.1995 nM 9.7 Competitive antagonist activity at mouse melanocortin-4 receptor transfected in ... 25699138
Melanocortin receptor 3 Kd = 0.3162 nM 9.5 Displacement of MTII from mouse MC3R expressed in HEK293 cells 25898270
Melanocortin receptor 4 Ki = 0.63 nM 9.2 Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 3 Ki = 0.63 nM 9.2 Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition ... 37307241
Melanocortin receptor 4 Kd = 0.631 nM 9.2 Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio... 37307241
Melanocortin receptor 3 Kd = 0.631 nM 9.2 Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio... 37307241
Melanocyte-stimulating hormone receptor EC50 = 0.64 nM 9.19 Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioa... 25898270
Melanocyte-stimulating hormone receptor EC50 = 0.67 nM 9.17 Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells af... 25699138
Melanocortin receptor 3 Kd = 1.995 nM 8.7 Competitive antagonist activity at mouse melanocortin-3 receptor transfected in ... 25699138
Melanocortin receptor 5 EC50 = 2.31 nM 8.64 Agonist activity at mouse MC5R expressed in HEK293 cells by cAMP functional bioa... 25898270
Melanocortin receptor 5 EC50 = 2.4 nM 8.62 Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells af... 25699138
Melanocortin receptor 3 EC50 = 3.0 nM 8.52 Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells af... 25699138
Melanocortin receptor 4 IC50 = 3.31 nM 8.48 Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK2... 38345933

Literature References

PubMed DOI Target Context # Activities
33190475 10.1021/acs.jmedchem.0c01620 Melanocortin receptor 3 4
33190475 10.1021/acs.jmedchem.0c01620 Melanocortin receptor 4 4
25699138 10.1021/ml500340z Melanocortin receptor 3 3
38345933 10.1021/acs.jmedchem.3c01822 Melanocyte-stimulating hormone receptor 3
38345933 10.1021/acs.jmedchem.3c01822 Melanocortin receptor 3 3
38345933 10.1021/acs.jmedchem.3c01822 Melanocortin receptor 4 3
25699138 10.1021/ml500340z Melanocortin receptor 4 2
37307241 10.1021/acs.jmedchem.3c00432 Melanocortin receptor 4 2
37307241 10.1021/acs.jmedchem.3c00432 Melanocortin receptor 3 2
33190475 10.1021/acs.jmedchem.0c01620 Unchecked 2
38345933 10.1021/acs.jmedchem.3c01822 Melanocortin receptor 5 1
25898270 10.1021/acs.jmedchem.5b00184 Melanocortin receptor 5 1
25898270 10.1021/acs.jmedchem.5b00184 Melanocortin receptor 4 1
25898270 10.1021/acs.jmedchem.5b00184 Melanocortin receptor 3 1
25898270 10.1021/acs.jmedchem.5b00184 Melanocyte-stimulating hormone receptor 1
25699138 10.1021/ml500340z Melanocyte-stimulating hormone receptor 1
25699138 10.1021/ml500340z Melanocortin receptor 5 1

Data from ChEMBL 36 via Core Engine