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Compound Detail

CHEMBL202699

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CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202699
Phase Preclinical
Structure Type MOL
InChI Key QVTMGASDQFBYLJ-AYXCPNKJSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

736.9
MW (Da)
1.33
ALogP
7
HBA
8
HBD
230.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H48N8O6
MW 736.87
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness 0.23

Activity Summary

Ki 9 meas. best 6.98
EC50 7 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 7.36 7.36 44.0 3
Melanocortin receptor 4
CHEMBL259
 Ki 6.98 6.98 104.0 3
Melanocortin receptor 3
CHEMBL4644
 Ki 5.76 5.76 1727.0 3
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 5.34 5.34 4520.0 3
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 4.7 4.7 20000.0 2
Melanocortin receptor 3
CHEMBL4644
 EC50 4.7 4.7 20000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 44.0 nM 7.36 Agonist potency at MC4 receptor 16376076
Melanocortin receptor 4 EC50 = 44.0 nM 7.36 Agonist activity at human MC4R transfected in HEK293 cells 16854081
Melanocortin receptor 4 EC50 = 44.0 nM 7.36 Agonist activity at human MC4R 16766182
Melanocortin receptor 4 Ki = 104.0 nM 6.98 Binding affinity to MC4 receptor 16376076
Melanocortin receptor 4 Ki = 104.0 nM 6.98 Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK2... 16854081
Melanocortin receptor 4 Ki = 104.0 nM 6.98 Binding affinity to human MC4R 16766182
Melanocortin receptor 3 Ki = 1727.0 nM 5.76 Binding affinity to MC3 receptor 16376076
Melanocortin receptor 3 Ki = 1727.0 nM 5.76 Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK2... 16854081
Melanocortin receptor 3 Ki = 1727.0 nM 5.76 Binding affinity to human MC3R 16766182
Melanocyte-stimulating hormone receptor Ki = 4520.0 nM 5.34 Binding affinity to MC1 receptor 16376076
Melanocyte-stimulating hormone receptor Ki = 4520.0 nM 5.34 Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK2... 16854081
Melanocyte-stimulating hormone receptor Ki = 4520.0 nM 5.34 Binding affinity to human MC1R 16766182
Melanocortin receptor 3 EC50 = 20000.0 nM 4.7 Agonist activity at human MC3R transfected in HEK293 cells 16854081
Melanocyte-stimulating hormone receptor EC50 = 20000.0 nM 4.7 Agonist activity at human MC1R transfected in HEK293 cells 16854081
Melanocyte-stimulating hormone receptor EC50 = 20000.0 nM 4.7 Agonist activity at human MC1R 16766182
Melanocortin receptor 3 EC50 = 20000.0 nM 4.7 Agonist activity at human MC3R 16766182

Literature References

PubMed DOI Target Context # Activities
16376076 10.1016/j.bmcl.2005.12.005 Melanocortin receptor 4 3
16854081 10.1021/jm060384p Melanocortin receptor 4 3
16854081 10.1021/jm060384p Melanocortin receptor 3 3
16854081 10.1021/jm060384p Melanocyte-stimulating hormone receptor 3
16766182 10.1016/j.bmcl.2006.05.087 Melanocyte-stimulating hormone receptor 3
16766182 10.1016/j.bmcl.2006.05.087 Melanocortin receptor 3 3
16766182 10.1016/j.bmcl.2006.05.087 Melanocortin receptor 4 3
16376076 10.1016/j.bmcl.2005.12.005 Melanocyte-stimulating hormone receptor 1
16376076 10.1016/j.bmcl.2005.12.005 Melanocortin receptor 3 1

Data from ChEMBL 36 via Core Engine