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Compound Detail

CHEMBL446757

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CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446757
Phase Preclinical
Structure Type MOL
InChI Key SYYCZXDFWBANLC-WLPVSNDTSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

677.8
MW (Da)
3.92
ALogP
5
HBA
3
HBD
110.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H44FN5O4
MW 677.82
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.19

Activity Summary

EC50 3 meas. best 9.1
Ki 3 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 9.1 9.1 0.8 1
Melanocortin receptor 4
CHEMBL259
 Ki 8.26 8.26 5.5 1
Melanocortin receptor 3
CHEMBL4644
 EC50 7.92 7.92 12.0 1
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 7.1 7.1 80.0 1
Melanocortin receptor 3
CHEMBL4644
 Ki 7.1 7.1 80.0 1
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 6.71 6.71 194.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 0.8 nM 9.1 Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on C... 18771254
Melanocortin receptor 4 Ki = 5.5 nM 8.26 Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK2... 18771254
Melanocortin receptor 3 EC50 = 12.0 nM 7.92 Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on C... 18771254
Melanocyte-stimulating hormone receptor EC50 = 80.0 nM 7.1 Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on C... 18771254
Melanocortin receptor 3 Ki = 80.0 nM 7.1 Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK2... 18771254
Melanocyte-stimulating hormone receptor Ki = 194.0 nM 6.71 Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK2... 18771254

Literature References

PubMed DOI Target Context # Activities
18771254 10.1021/jm800525p Melanocortin receptor 3 3
18771254 10.1021/jm800525p Melanocortin receptor 4 3
18771254 10.1021/jm800525p Melanocyte-stimulating hormone receptor 3

Data from ChEMBL 36 via Core Engine