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Compound Detail

CHEMBL3287326

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CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287326
Phase Preclinical
Structure Type MOL
InChI Key YWGVRYQGDWGUEQ-NUMJAJDCSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

729.2
MW (Da)
1.91
ALogP
8
HBA
5
HBD
222.5
PSA (Ų)
0.10
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H37ClN8O7
MW 729.19
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness -0.68

Activity Summary

EC50 11 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 9.4 8.0914 0.4 7
Melanocortin receptor 5
CHEMBL4489
 EC50 9.2 9.2 0.6 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 8.4 8.4 4.0 1
Melanocortin receptor 4
CHEMBL3719
 EC50 8.28 8.28 5.2 1
Melanocortin receptor 3
CHEMBL4774
 EC50 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.4 nM 9.4 Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 ... 24517312
Melanocortin receptor 5 EC50 = 0.63 nM 9.2 Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 2.8 nM 8.55 Agonist activity at human melanocortin-4 receptor A219V mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 3.0 nM 8.52 Agonist activity at human melanocortin-4 receptor I102S mutant expressed in HEK2... 24517312
Melanocyte-stimulating hormone receptor EC50 = 4.0 nM 8.4 Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 4.3 nM 8.37 Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK29... 24517312
Melanocortin receptor 4 EC50 = 5.2 nM 8.28 Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 15.0 nM 7.82 Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK2... 24517312
Melanocortin receptor 3 EC50 = 55.0 nM 7.26 Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 82.0 nM 7.09 Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 130.0 nM 6.89 Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK2... 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