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Compound Detail

CHEMBL3799563

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N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799563
Phase Preclinical
Structure Type MOL
InChI Key AQJDAJIMJIJQME-RUPCYPOASA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

962.1
MW (Da)
-1.47
ALogP
13
HBA
12
HBD
357.9
PSA (Ų)
0.01
QED
3
Ro5 Violations
35
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H67N13O10
MW 962.12
Aromatic Rings 4
Heavy Atoms 69
NP-Likeness -0.23

Activity Summary

EC50 6 meas. best 8.7
IC50 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 8.7 7.775 2.0 2
Melanocortin receptor 5
CHEMBL4489
 EC50 8.41 8.41 3.9 1
Melanocortin receptor 4
CHEMBL3719
 EC50 7.73 7.73 18.5 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 EC50 7.6 7.6 24.9 1
Melanocortin receptor 3
CHEMBL4774
 EC50 7.51 7.51 30.9 1
Melanocortin receptor 4
CHEMBL3719
 IC50 6.54 6.54 292.0 1
Melanocyte-stimulating hormone receptor
CHEMBL4077
 IC50 6.15 6.15 705.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 2.0 nM 8.7 Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as... 29669202
Melanocortin receptor 5 EC50 = 3.9 nM 8.41 Agonist activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumu... 26959173
Melanocortin receptor 4 EC50 = 18.5 nM 7.73 Agonist activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumu... 26959173
Melanocyte-stimulating hormone receptor EC50 = 24.9 nM 7.6 Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumu... 26959173
Melanocortin receptor 3 EC50 = 30.9 nM 7.51 Agonist activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumu... 26959173
Melanocortin receptor 4 EC50 = 140.0 nM 6.85 Agonist activity at human FLAG-tagged MC4R expressed in HTLA cells assessed as i... 29669202
Melanocortin receptor 4 IC50 = 292.0 nM 6.54 Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated... 26959173
Melanocyte-stimulating hormone receptor IC50 = 705.0 nM 6.15 Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated... 26959173

Literature References

PubMed DOI Target Context # Activities
26959173 10.1021/acs.jmedchem.5b01894 Melanocyte-stimulating hormone receptor 4
26959173 10.1021/acs.jmedchem.5b01894 Melanocortin receptor 3 4
26959173 10.1021/acs.jmedchem.5b01894 Melanocortin receptor 4 4
26959173 10.1021/acs.jmedchem.5b01894 Melanocortin receptor 5 2
29669202 10.1021/acs.jmedchem.8b00238 Melanocortin receptor 4 2

Data from ChEMBL 36 via Core Engine