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Compound Detail

CHEMBL105113

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CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105113
Phase Preclinical
Structure Type BOTH
InChI Key FGCBZBMPOFJXID-FKWFRFQNSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

701.8
MW (Da)
-0.67
ALogP
8
HBA
11
HBD
286.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H43N11O6
MW 701.79
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness 0.03

Activity Summary

EC50 8 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL3719
 EC50 6.41 6.015 390.0 2
Melanocortin receptor 5
CHEMBL4489
 EC50 6.2 6.17 631.0 2
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 5.58 5.54 2600.0 2
Melanocortin receptor 3
CHEMBL4774
 EC50 4.9 4.685 12500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 390.0 nM 6.41 Agonist activity at mouse MC4R expressed in HEK293 cells by CRE/beta-galactosida... 18800761
Melanocortin receptor 5 EC50 = 631.0 nM 6.2 Agonist activity towards mouse Melanocortin-5 receptor (mMC5R) 12086493
Melanocortin receptor 5 EC50 = 730.0 nM 6.14 Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosida... 18800761
Melanocortin receptor 4 EC50 = 2400.0 nM 5.62 Agonist activity to the mouse Melanocortin-4 receptor (mMC4R) 12086493
Melanocyte-stimulating hormone receptor EC50 = 2600.0 nM 5.58 Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosida... 18800761
Melanocyte-stimulating hormone receptor EC50 = 3200.0 nM 5.5 Agonist activity to the mouse Melanocortin-1 receptor (mMC1R) 12086493
Melanocortin receptor 3 EC50 = 12500.0 nM 4.9 Agonist activity at mouse MC3R expressed in HEK293 cells by CRE/beta-galactosida... 18800761
Melanocortin receptor 3 EC50 = 34000.0 nM 4.47 Agonist activity to the mouse Melanocortin-3 receptor (mMC3R) 12086493

Literature References

PubMed DOI Target Context # Activities
18800761 10.1021/jm800291b Melanocyte-stimulating hormone receptor 2
18800761 10.1021/jm800291b Melanocortin receptor 3 2
18800761 10.1021/jm800291b Melanocortin receptor 4 2
18800761 10.1021/jm800291b Melanocortin receptor 5 2
12086493 10.1021/jm010524p Melanocyte-stimulating hormone receptor 1
12086493 10.1021/jm010524p Melanocortin receptor 3 1
12086493 10.1021/jm010524p Melanocortin receptor 4 1
12086493 10.1021/jm010524p Melanocortin receptor 5 1

Data from ChEMBL 36 via Core Engine