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Compound Detail

CHEMBL5399539

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C#Cc1ccc2c(c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399539
Phase Preclinical
Structure Type MOL
InChI Key RHDRZFXISWDZNM-FGQYDPOTSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

944.1
MW (Da)
0.00
ALogP
10
HBA
12
HBD
324.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H53N13O7S
MW 944.09
Aromatic Rings 5
Heavy Atoms 68
NP-Likeness 0.23

Activity Summary

EC50 4 meas. best 9.35
Ki 3 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 9.35 9.35 0.4 1
Melanocortin receptor 4
CHEMBL259
 Ki 9.34 9.34 0.5 1
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 8.65 8.65 2.2 1
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 8.47 8.47 3.4 1
Melanocortin receptor 3
CHEMBL4644
 EC50 7.46 7.46 34.7 1
Melanocortin receptor 3
CHEMBL4644
 Ki 6.88 6.88 131.8 1
Melanocortin receptor 5
CHEMBL4608
 EC50 6.43 6.43 371.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.4467 nM 9.35 Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assess... 36808973
Melanocortin receptor 4 Ki = 0.4571 nM 9.34 Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells... 36808973
Melanocyte-stimulating hormone receptor EC50 = 2.239 nM 8.65 Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assess... 36808973
Melanocyte-stimulating hormone receptor Ki = 3.388 nM 8.47 Displacement of sCy5-MT-I from human MC1R stably expressed in human HEK293 cells... 36808973
Melanocortin receptor 3 EC50 = 34.67 nM 7.46 Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assess... 36808973
Melanocortin receptor 3 Ki = 131.83 nM 6.88 Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells... 36808973
Melanocortin receptor 5 EC50 = 371.54 nM 6.43 Agonist activity at human MC5R stably expressed in human Flp-In-293 cells assess... 36808973

Literature References

PubMed DOI Target Context # Activities
36808973 10.1021/acs.jmedchem.2c01587 Melanocyte-stimulating hormone receptor 2
36808973 10.1021/acs.jmedchem.2c01587 Melanocortin receptor 3 2
36808973 10.1021/acs.jmedchem.2c01587 Melanocortin receptor 4 2
36808973 10.1021/acs.jmedchem.2c01587 Melanocortin receptor 5 2

Data from ChEMBL 36 via Core Engine