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Compound Detail

CHEMBL122773

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CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122773
Phase Preclinical
Structure Type MOL
InChI Key XFQWSJOXRAVFGY-YQEGVIHVSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

795.0
MW (Da)
1.30
ALogP
7
HBA
9
HBD
268.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H54N10O6
MW 794.96
Aromatic Rings 4
Heavy Atoms 58
NP-Likeness 0.67

Activity Summary

Ki 6 meas. best 9.24
EC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 9.24 9.03 0.6 2
Melanocortin receptor 3
CHEMBL4644
 Ki 6.92 6.77 120.0 2
Melanocortin receptor 5
CHEMBL4608
 Ki 6.85 6.625 140.0 2
Melanocortin receptor 5
CHEMBL4608
 EC50 6.66 6.64 220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 0.58 nM 9.24 Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of... 11606131
Melanocortin receptor 4 Ki = 1.5 nM 8.82 Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of... 11606131
Melanocortin receptor 3 Ki = 120.0 nM 6.92 Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of... 11606131
Melanocortin receptor 5 Ki = 140.0 nM 6.85 Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of... 11606131
Melanocortin receptor 5 EC50 = 220.0 nM 6.66 Increase in intracellular cAMP in CHO cells expressing human melanocortin recept... 11606131
Melanocortin receptor 5 EC50 = 240.0 nM 6.62 Increase in intracellular cAMP in CHO cells expressing human melanocortin recept... 11606131
Melanocortin receptor 3 Ki = 240.0 nM 6.62 Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of... 11606131
Melanocortin receptor 5 Ki = 400.0 nM 6.4 Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of... 11606131

Literature References

PubMed DOI Target Context # Activities
11606131 10.1021/jm010165y Melanocortin receptor 5 4
11606131 10.1021/jm010165y Melanocortin receptor 3 2
11606131 10.1021/jm010165y Melanocortin receptor 4 2
11606131 10.1021/jm010165y Melanocortin receptor (M3 and M4) 2
11606131 10.1021/jm010165y Melanocortin receptor (M4 and M5) 2

Data from ChEMBL 36 via Core Engine