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Compound Detail

CHEMBL3287328

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CC(=O)N[C@@H](CCCNC(=N)N)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 CHEMBL3287328
Phase Preclinical
Structure Type MOL
InChI Key VUNSGMTWWHNMCR-LVCGBWMPSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

748.2
MW (Da)
1.21
ALogP
8
HBA
7
HBD
255.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H42ClN9O7
MW 748.24
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness -0.50

Activity Summary

EC50 11 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 9.68 7.8529 0.2 7
Melanocortin receptor 5
CHEMBL4489
 EC50 9.0 9.0 1.0 1
Melanocortin receptor 4
CHEMBL3719
 EC50 8.12 8.12 7.6 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 7.66 7.66 22.0 1
Melanocortin receptor 3
CHEMBL4774
 EC50 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.21 nM 9.68 Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 ... 24517312
Melanocortin receptor 5 EC50 = 1.0 nM 9.0 Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 3.4 nM 8.47 Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 4.2 nM 8.38 Agonist activity at human melanocortin-4 receptor A219V mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 4.4 nM 8.36 Agonist activity at human melanocortin-4 receptor I102S mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 5.2 nM 8.28 Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK29... 24517312
Melanocortin receptor 4 EC50 = 7.6 nM 8.12 Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-t... 24517312
Melanocyte-stimulating hormone receptor EC50 = 22.0 nM 7.66 Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 3 EC50 = 94.0 nM 7.03 Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 470.0 nM 6.33 Agonist activity at human melanocortin-4 receptor C271Y mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 3390.0 nM 5.47 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