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Compound Detail

CHEMBL3287323

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CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)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 CHEMBL3287323
Phase Preclinical
Structure Type MOL
InChI Key VRQUIVOUDQMPCM-NFGXINMFSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

898.5
MW (Da)
0.35
ALogP
7
HBA
9
HBD
250.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H40I2N10O5
MW 898.55
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.23

Activity Summary

EC50 9 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 9.92 8.834 0.1 5
Melanocortin receptor 5
CHEMBL4489
 EC50 9.35 9.35 0.5 1
Melanocortin receptor 4
CHEMBL3719
 EC50 9.15 9.15 0.7 1
Melanocortin receptor 3
CHEMBL4774
 EC50 7.93 7.93 11.7 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.12 nM 9.92 Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 ... 24517312
Melanocortin receptor 5 EC50 = 0.45 nM 9.35 Agonist activity at mouse melanocortin-5 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 0.7 nM 9.15 Agonist activity at mouse melanocortin-4 receptor expressed in HEK293 cells co-t... 24517312
Melanocortin receptor 4 EC50 = 1.5 nM 8.82 Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK29... 24517312
Melanocortin receptor 4 EC50 = 2.9 nM 8.54 Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 3.2 nM 8.49 Agonist activity at human melanocortin-4 receptor A219V mutant expressed in HEK2... 24517312
Melanocortin receptor 4 EC50 = 4.0 nM 8.4 Agonist activity at human melanocortin-4 receptor I102S mutant expressed in HEK2... 24517312
Melanocortin receptor 3 EC50 = 11.7 nM 7.93 Agonist activity at mouse melanocortin-3 receptor expressed in HEK293 cells co-t... 24517312
Melanocyte-stimulating hormone receptor EC50 = 12.0 nM 7.92 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