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Compound Detail

CHEMBL387246

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

Basic Information

ChEMBL ID CHEMBL387246
Phase Preclinical
Structure Type MOL
InChI Key GXWODOLKOXXRLR-DSITVLBTSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
0.72
ALogP
5
HBA
6
HBD
177.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N7O3
MW 531.66
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.29

Activity Summary

EC50 6 meas. best 6.09
Ki 6 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 6.09 6.09 809.0 2
Melanocortin receptor 4
CHEMBL259
 Ki 5.9 5.9 1248.0 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 5.36 5.36 4384.0 2
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
Melanocortin receptor 3
CHEMBL4644
 Ki 4.65 4.65 22562.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 809.0 nM 6.09 Agonist activity at human MC4R transfected in HEK293 cells 16854081
Melanocortin receptor 4 EC50 = 809.0 nM 6.09 Agonist activity at human MC4R 16766182
Melanocortin receptor 4 Ki = 1248.0 nM 5.9 Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK2... 16854081
Melanocortin receptor 4 Ki = 1248.0 nM 5.9 Binding affinity to human MC4R 16766182
Melanocyte-stimulating hormone receptor Ki = 4384.0 nM 5.36 Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK2... 16854081
Melanocyte-stimulating hormone receptor Ki = 4384.0 nM 5.36 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
Melanocortin receptor 3 EC50 = 20000.0 nM 4.7 Agonist activity at human MC3R 16766182
Melanocyte-stimulating hormone receptor EC50 = 20000.0 nM 4.7 Agonist activity at human MC1R 16766182
Melanocortin receptor 3 Ki = 22562.0 nM 4.65 Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK2... 16854081
Melanocortin receptor 3 Ki = 22562.0 nM 4.65 Binding affinity to human MC3R 16766182

Literature References

PubMed DOI Target Context # Activities
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 Melanocortin receptor 3 3
16766182 10.1016/j.bmcl.2006.05.087 Melanocyte-stimulating hormone receptor 3
16766182 10.1016/j.bmcl.2006.05.087 Melanocortin receptor 4 3

Data from ChEMBL 36 via Core Engine