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Compound Detail

CHEMBL320157

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CC(=O)N1CCC[C@H]1C(=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 CHEMBL320157
Phase Preclinical
Structure Type BOTH
InChI Key NSISWBCOSAKMBT-BPXGVECKSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

645.8
MW (Da)
-0.04
ALogP
6
HBA
7
HBD
230.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H43N9O5
MW 645.77
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.04

Activity Summary

EC50 12 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 3
CHEMBL4774
 EC50 7.0 5.5467 100.0 3
Melanocortin receptor 5
CHEMBL4489
 EC50 6.17 6.0133 680.0 3
Melanocortin receptor 4
CHEMBL3719
 EC50 6.0 5.88 1000.0 3
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 5.68 5.4833 2100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 3 EC50 = 100.0 nM 7.0 Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells asse... 32184956
Melanocortin receptor 5 EC50 = 684.0 nM 6.17 In vitro activation of mouse recombinant Melanocortin-5 receptor. 12061882
Melanocortin receptor 5 EC50 = 680.0 nM 6.17 Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells asse... 32184956
Melanocortin receptor 4 EC50 = 1000.0 nM 6.0 Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells asse... 32184956
Melanocortin receptor 4 EC50 = 1500.0 nM 5.82 In vitro activation of mouse recombinant Melanocortin-4 receptor. 12061882
Melanocortin receptor 4 EC50 = 1500.0 nM 5.82 Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells asse... 32184956
Melanocortin receptor 5 EC50 = 2000.0 nM 5.7 Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells asse... 32184956
Melanocyte-stimulating hormone receptor EC50 = 2100.0 nM 5.68 Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells asse... 32184956
Melanocyte-stimulating hormone receptor EC50 = 4000.0 nM 5.4 Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells asse... 32184956
Melanocyte-stimulating hormone receptor EC50 = 4250.0 nM 5.37 In vitro activation of mouse recombinant Melanocortin-1 receptor. 12061882
Melanocortin receptor 3 EC50 = 15000.0 nM 4.82 In vitro activation of mouse recombinant Melanocortin-3 receptor. 12061882
Melanocortin receptor 3 EC50 = 15000.0 nM 4.82 Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells asse... 32184956

Literature References

PubMed DOI Target Context # Activities
32184956 10.1021/acsmedchemlett.9b00198 Melanocortin receptor 4 3
32184956 10.1021/acsmedchemlett.9b00198 Melanocortin receptor 5 3
32184956 10.1021/acsmedchemlett.9b00198 Melanocyte-stimulating hormone receptor 2
32184956 10.1021/acsmedchemlett.9b00198 Melanocortin receptor 3 2
12061882 10.1021/jm0104872 Melanocyte-stimulating hormone receptor 1
12061882 10.1021/jm0104872 Melanocortin receptor 3 1
12061882 10.1021/jm0104872 Melanocortin receptor 4 1
12061882 10.1021/jm0104872 Melanocortin receptor 5 1

Data from ChEMBL 36 via Core Engine