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Compound Detail

CHEMBL211699

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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](Cc1c[nH]cn1)NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211699
Phase Preclinical
Structure Type MOL
InChI Key KXPKJVIQPPHENQ-IHZBLBIESA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

710.8
MW (Da)
0.35
ALogP
7
HBA
8
HBD
238.6
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 C37H46N10O5
MW 710.84
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness 0.11

Activity Summary

EC50 6 meas. best 8.24
Ki 6 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 8.24 8.24 5.7 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 7.89 7.89 13.0 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 7.85 7.85 14.0 2
Melanocortin receptor 4
CHEMBL259
 Ki 7.54 7.54 29.0 2
Melanocortin receptor 3
CHEMBL4644
 EC50 6.27 6.27 541.0 2
Melanocortin receptor 3
CHEMBL4644
 Ki 5.92 5.92 1195.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 5.7 nM 8.24 Agonist activity at human MC4R transfected in HEK293 cells 16854081
Melanocortin receptor 4 EC50 = 5.7 nM 8.24 Agonist activity at human MC4R 16766182
Melanocyte-stimulating hormone receptor Ki = 13.0 nM 7.89 Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK2... 16854081
Melanocyte-stimulating hormone receptor Ki = 13.0 nM 7.89 Binding affinity to human MC1R 16766182
Melanocyte-stimulating hormone receptor EC50 = 14.0 nM 7.85 Agonist activity at human MC1R transfected in HEK293 cells 16854081
Melanocyte-stimulating hormone receptor EC50 = 14.0 nM 7.85 Agonist activity at human MC1R 16766182
Melanocortin receptor 4 Ki = 29.0 nM 7.54 Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK2... 16854081
Melanocortin receptor 4 Ki = 29.0 nM 7.54 Binding affinity to human MC4R 16766182
Melanocortin receptor 3 EC50 = 541.0 nM 6.27 Agonist activity at human MC3R transfected in HEK293 cells 16854081
Melanocortin receptor 3 EC50 = 541.0 nM 6.27 Agonist activity at human MC3R 16766182
Melanocortin receptor 3 Ki = 1195.0 nM 5.92 Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK2... 16854081
Melanocortin receptor 3 Ki = 1195.0 nM 5.92 Binding affinity to human MC3R 16766182

Literature References

PubMed DOI Target Context # Activities
16854081 10.1021/jm060384p Melanocyte-stimulating hormone receptor 3
16854081 10.1021/jm060384p Melanocortin receptor 3 3
16854081 10.1021/jm060384p Melanocortin receptor 4 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

Data from ChEMBL 36 via Core Engine