Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL50056

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50056
Phase Preclinical
Structure Type BOTH
InChI Key DFCJPPDAOZROBS-DZUOILHNSA-N
8
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

685.8
MW (Da)
-0.58
ALogP
7
HBA
9
HBD
268.4
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 C34H43N11O5
MW 685.79
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness 0.12

Activity Summary

EC50 24 meas. best 7.89
Ki 6 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 7.89 7.87 13.0 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 7.46 7.445 35.0 2
Melanocortin receptor 4
CHEMBL259
 EC50 7.23 7.225 59.0 2
Melanocortin receptor 5
CHEMBL4489
 EC50 7.16 6.95 70.0 4
Melanocortin receptor 3
CHEMBL4644
 EC50 6.77 6.69 170.0 2
Melanocortin receptor 4
CHEMBL259
 Ki 6.61 6.58 246.0 2
Melanocortin receptor 3
CHEMBL4644
 Ki 6.11 5.825 770.0 2
Melanocortin receptor 3
CHEMBL4774
 EC50 6.02 5.64 960.0 4
Melanocortin receptor 4
CHEMBL3719
 EC50 5.92 5.76 1210.0 3
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 5.63 5.3425 2360.0 4
Unchecked
CHEMBL612545
 EC50 4.82 4.67 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocyte-stimulating hormone receptor EC50 = 13.0 nM 7.89 In vitro agonist potency was evaluated in HEK293 cells transfected with human me... 12873485
Melanocyte-stimulating hormone receptor EC50 = 14.0 nM 7.85 Agonist activity at human MC1R transfected in HEK293 cells 16854081
Melanocyte-stimulating hormone receptor Ki = 35.0 nM 7.46 Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK2... 16854081
Melanocyte-stimulating hormone receptor Ki = 37.0 nM 7.43 Binding affinity towards human Melanocortin 1 receptor (hMC1R) 12873485
Melanocortin receptor 4 EC50 = 59.0 nM 7.23 Agonist activity at human MC4R transfected in HEK293 cells 16854081
Melanocortin receptor 4 EC50 = 59.5 nM 7.22 In vitro agonist potency was evaluated in HEK293 cells transfected with human me... 12873485
Melanocortin receptor 5 EC50 = 70.0 nM 7.16 Agonist activity at mouse MC5 receptor expressed in HEK-293 cells assessed as cA... 26005535
Melanocortin receptor 5 EC50 = 103.0 nM 6.99 Agonist activity towards mouse Melanocortin-5 receptor (mMC5R) 12086493
Melanocortin receptor 5 EC50 = 103.0 nM 6.99 Functional activity at the mouse melanocortin 5 receptor 11405661
Melanocortin receptor 3 EC50 = 170.0 nM 6.77 In vitro agonist potency was evaluated in HEK293 cells transfected with human me... 12873485
Melanocortin receptor 5 EC50 = 220.0 nM 6.66 Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells asse... 32184956
Melanocortin receptor 3 EC50 = 248.0 nM 6.61 Agonist activity at human MC3R transfected in HEK293 cells 16854081
Melanocortin receptor 4 Ki = 246.0 nM 6.61 Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK2... 16854081
Melanocortin receptor 4 Ki = 280.0 nM 6.55 Binding affinity towards human melanocortin 4 receptor (hMC4R) 12873485
Melanocortin receptor 3 Ki = 770.0 nM 6.11 Binding affinity towards human Melanocortin 3 receptor (hMC3R) 12873485
Melanocortin receptor 3 EC50 = 960.0 nM 6.02 Agonist activity at mouse MC3 receptor expressed in HEK-293 cells assessed as cA... 26005535
Melanocortin receptor 4 EC50 = 1210.0 nM 5.92 Agonist activity at mouse MC4 receptor expressed in HEK-293 cells assessed as cA... 26005535
Melanocortin receptor 3 EC50 = 1500.0 nM 5.82 Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells asse... 32184956
Melanocortin receptor 4 EC50 = 2100.0 nM 5.68 Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells asse... 32184956
Melanocortin receptor 4 EC50 = 2110.0 nM 5.68 Functional activity at the mouse melanocortin 4 receptor 11405661

Literature References

PubMed DOI Target Context # Activities
7752197 10.1021/jm00010a018 Unchecked 4
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
12873485 10.1016/s0960-894x(03)00552-3 Melanocortin receptor 3 2
12873485 10.1016/s0960-894x(03)00552-3 Melanocortin receptor 4 2
12873485 10.1016/s0960-894x(03)00552-3 Melanocyte-stimulating hormone receptor 2
32184956 10.1021/acsmedchemlett.9b00198 Melanocortin receptor 5 1
26005535 10.1021/acsmedchemlett.5b00053 Melanocortin receptor 5 1
26005535 10.1021/acsmedchemlett.5b00053 Melanocortin receptor 4 1
26005535 10.1021/acsmedchemlett.5b00053 Melanocyte-stimulating hormone receptor 1
26005535 10.1021/acsmedchemlett.5b00053 Melanocortin receptor 3 1
11405661 10.1021/jm010061n Melanocortin receptor 5 1
11405661 10.1021/jm010061n Melanocortin receptor 4 1
11405661 10.1021/jm010061n Melanocortin receptor 3 1
11405661 10.1021/jm010061n Melanocyte-stimulating hormone receptor 1
12086493 10.1021/jm010524p Melanocortin receptor 5 1
12086493 10.1021/jm010524p Melanocortin receptor 4 1
12086493 10.1021/jm010524p Melanocortin receptor 3 1
12086493 10.1021/jm010524p Melanocyte-stimulating hormone receptor 1

Data from ChEMBL 36 via Core Engine