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Compound Detail

CHEMBL213566

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CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(=N)N)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213566
Phase Preclinical
Structure Type MOL
InChI Key XAHOMYQYMFNUJP-ZNZIZOMTSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

561.7
MW (Da)
1.12
ALogP
5
HBA
5
HBD
157.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36FN7O3
MW 561.66
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.21

Activity Summary

Ki 6 meas. best 7.96
EC50 4 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 8.66 8.66 2.2 2
Melanocortin receptor 4
CHEMBL259
 Ki 7.96 7.96 11.0 2
Melanocortin receptor 3
CHEMBL4644
 EC50 7.08 7.08 84.0 1
Melanocyte-stimulating hormone receptor
CHEMBL3795
 EC50 6.45 6.45 353.0 1
Melanocortin receptor 3
CHEMBL4644
 Ki 6.33 6.33 470.0 2
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 5.95 5.95 1120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 2.2 nM 8.66 Agonist activity at human MC4R 16766182
Melanocortin receptor 4 EC50 = 2.2 nM 8.66 Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on C... 18771254
Melanocortin receptor 4 Ki = 11.0 nM 7.96 Binding affinity to human MC4R 16766182
Melanocortin receptor 4 Ki = 11.0 nM 7.96 Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK2... 18771254
Melanocortin receptor 3 EC50 = 84.0 nM 7.08 Agonist activity at human MC3R 16766182
Melanocyte-stimulating hormone receptor EC50 = 353.0 nM 6.45 Agonist activity at human MC1R 16766182
Melanocortin receptor 3 Ki = 470.0 nM 6.33 Binding affinity to human MC3R 16766182
Melanocortin receptor 3 Ki = 470.0 nM 6.33 Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK2... 18771254
Melanocyte-stimulating hormone receptor Ki = 1120.0 nM 5.95 Binding affinity to human MC1R 16766182
Melanocyte-stimulating hormone receptor Ki = 1120.0 nM 5.95 Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK2... 18771254

Literature References

PubMed DOI Target Context # Activities
16766182 10.1016/j.bmcl.2006.05.087 Melanocyte-stimulating hormone receptor 3
16766182 10.1016/j.bmcl.2006.05.087 Melanocortin receptor 3 3
16766182 10.1016/j.bmcl.2006.05.087 Melanocortin receptor 4 3
18771254 10.1021/jm800525p Melanocortin receptor 4 3
18771254 10.1021/jm800525p Caco-2 2
18771254 10.1021/jm800525p Melanocyte-stimulating hormone receptor 1
18771254 10.1021/jm800525p Melanocortin receptor 3 1

Data from ChEMBL 36 via Core Engine