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Compound Detail

CHEMBL4083717

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CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083717
Phase Preclinical
Structure Type MOL
InChI Key GYPFKQQJLPOFKF-NFGXINMFSA-N
4
Targets
7
Activities
4
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

803.7
MW (Da)
-0.73
ALogP
7
HBA
10
HBD
274.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H46IN11O5
MW 803.71
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.32

Activity Summary

EC50 3 meas. best 9.29
IC50 2 meas. best 7.89
Kd 1 meas. best 7.8
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 9.29 9.29 0.5 1
Melanocortin receptor 5
CHEMBL4489
 EC50 8.06 8.06 8.8 1
Melanocortin receptor 4
CHEMBL3719
 IC50 7.89 7.89 13.0 1
Melanocortin receptor 4
CHEMBL3719
 Ki 7.82 7.82 15.0 1
Melanocortin receptor 4
CHEMBL3719
 Kd 7.8 7.8 15.8 1
Melanocortin receptor 3
CHEMBL4774
 EC50 7.8 7.8 16.0 1
Melanocortin receptor 3
CHEMBL4774
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocyte-stimulating hormone receptor EC50 = 0.51 nM 9.29 Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction o... 28453292
Melanocortin receptor 5 EC50 = 8.8 nM 8.06 Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction o... 28453292
Melanocortin receptor 4 IC50 = 13.0 nM 7.89 Displacement of [125I]-NDP-MSH from mouse MC4R expressed in HEK293 cells after 1... 28453292
Melanocortin receptor 4 Ki = 15.0 nM 7.82 Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibiti... 28453292
Melanocortin receptor 3 EC50 = 16.0 nM 7.8 Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction o... 28453292
Melanocortin receptor 4 Kd = 15.85 nM 7.8 Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibiti... 28453292
Melanocortin receptor 3 IC50 = 550.0 nM 6.26 Displacement of [125I]-NDP-MSH from mouse MC3R expressed in HEK293 cells after 1... 28453292

Literature References

PubMed DOI Target Context # Activities
28453292 10.1021/acs.jmedchem.7b00301 Melanocortin receptor 4 6
28453292 10.1021/acs.jmedchem.7b00301 Melanocortin receptor 3 3
28453292 10.1021/acs.jmedchem.7b00301 Melanocyte-stimulating hormone receptor 1
28453292 10.1021/acs.jmedchem.7b00301 Melanocortin receptor 5 1

Data from ChEMBL 36 via Core Engine