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Compound Detail

CHEMBL3287327

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CC(=O)N[C@@H](Cc1cnc[nH]1)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 CHEMBL3287327
Phase Preclinical
Structure Type BOTH
InChI Key QZGVEZCPDSNBNU-NFGXINMFSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

807.1
MW (Da)
0.40
ALogP
7
HBA
9
HBD
250.1
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 C32H40ClIN10O5
MW 807.09
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.36

Activity Summary

EC50 11 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 9.35 7.8657 0.5 7
Melanocortin receptor 5
CHEMBL4489
 EC50 8.62 8.62 2.4 1
Melanocortin receptor 4
CHEMBL3719
 EC50 8.51 8.51 3.1 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 7.72 7.72 19.0 1
Melanocortin receptor 3
CHEMBL4774
 EC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.45 nM 9.35 Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 ... 24517312
Melanocortin receptor 5 EC50 = 2.4 nM 8.62 Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 2.9 nM 8.54 Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK29... 24517312
Melanocortin receptor 4 EC50 = 3.1 nM 8.51 Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 6.1 nM 8.21 Agonist activity at human melanocortin-4 receptor A219V mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 10.0 nM 8.0 Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK2... 24517312
Melanocyte-stimulating hormone receptor EC50 = 19.0 nM 7.72 Agonist activity at mouse melanocortin-1 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 3 EC50 = 19.0 nM 7.72 Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 20.0 nM 7.7 Agonist activity at human melanocortin-4 receptor I102S mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 210.0 nM 6.68 Agonist activity at human melanocortin-4 receptor C271R mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 260.0 nM 6.58 Agonist activity at human melanocortin-4 receptor C271Y 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