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Compound Detail

CHEMBL102688

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CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC1(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102688
Phase Preclinical
Structure Type MOL
InChI Key MXPMNTOAZLMXKC-KUYBKGITSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

711.8
MW (Da)
-0.27
ALogP
7
HBA
9
HBD
268.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H45N11O5
MW 711.83
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness 0.08

Activity Summary

EC50 8 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 5
CHEMBL4489
 EC50 6.58 6.13 263.0 2
Melanocortin receptor 4
CHEMBL3719
 EC50 5.75 5.45 1780.0 2
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 5.63 5.435 2350.0 2
Melanocortin receptor 3
CHEMBL4774
 EC50 5.11 5.055 7800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 5 EC50 = 263.0 nM 6.58 Agonist activity towards mouse Melanocortin-5 receptor (mMC5R) 12086493
Melanocortin receptor 4 EC50 = 1780.0 nM 5.75 Agonist activity to the mouse Melanocortin-4 receptor (mMC4R) 12086493
Melanocortin receptor 5 EC50 = 2070.0 nM 5.68 Agonist activity towards mouse Melanocortin-5 receptor (mMC5R) 12086493
Melanocyte-stimulating hormone receptor EC50 = 2350.0 nM 5.63 Agonist activity to the mouse Melanocortin-1 receptor (mMC1R) 12086493
Melanocyte-stimulating hormone receptor EC50 = 5800.0 nM 5.24 Agonist activity to the mouse Melanocortin-1 receptor (mMC1R) 12086493
Melanocortin receptor 4 EC50 = 7130.0 nM 5.15 Agonist activity to the mouse Melanocortin-4 receptor (mMC4R) 12086493
Melanocortin receptor 3 EC50 = 7800.0 nM 5.11 Agonist activity to the mouse Melanocortin-3 receptor (mMC3R) 12086493
Melanocortin receptor 3 EC50 = 9900.0 nM 5.0 Agonist activity to the mouse Melanocortin-3 receptor (mMC3R) 12086493

Literature References

PubMed DOI Target Context # Activities
12086493 10.1021/jm010524p Melanocyte-stimulating hormone receptor 2
12086493 10.1021/jm010524p Melanocortin receptor 3 2
12086493 10.1021/jm010524p Melanocortin receptor 4 2
12086493 10.1021/jm010524p Melanocortin receptor 5 2

Data from ChEMBL 36 via Core Engine