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Compound Detail

CHEMBL3287329

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CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287329
Phase Preclinical
Structure Type BOTH
InChI Key XNNYSCVYNQVQJY-ASDGIDEWSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

826.1
MW (Da)
-0.30
ALogP
7
HBA
11
HBD
283.3
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H45ClIN11O5
MW 826.14
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.28

Activity Summary

EC50 9 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 9.72 8.272 0.2 5
Melanocortin receptor 5
CHEMBL4489
 EC50 8.29 8.29 5.1 1
Melanocortin receptor 4
CHEMBL3719
 EC50 8.13 8.13 7.4 1
Melanocortin receptor 3
CHEMBL4774
 EC50 7.68 7.68 21.0 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.19 nM 9.72 Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 ... 24517312
Melanocortin receptor 5 EC50 = 5.1 nM 8.29 Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 7.4 nM 8.13 Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 8.2 nM 8.09 Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK29... 24517312
Melanocortin receptor 4 EC50 = 13.0 nM 7.89 Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 13.0 nM 7.89 Agonist activity at human melanocortin-4 receptor I102S mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 17.0 nM 7.77 Agonist activity at human melanocortin-4 receptor A219V mutant expressed in HEK2... 24517312
Melanocortin receptor 3 EC50 = 21.0 nM 7.68 Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-t... 24517312
Melanocyte-stimulating hormone receptor EC50 = 24.0 nM 7.62 Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-t... 24517312

Literature References

PubMed DOI Target Context # Activities
24517312 10.1021/jm500064t Melanocortin receptor 4 8
24517312 10.1021/jm500064t Melanocyte-stimulating hormone receptor 1
24517312 10.1021/jm500064t Melanocortin receptor 3 1
24517312 10.1021/jm500064t Melanocortin receptor 5 1

Data from ChEMBL 36 via Core Engine