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Compound Detail

CHEMBL360716

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CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360716
Phase Preclinical
Structure Type MOL
InChI Key NKVAOVHVGQNSIX-CVZNUHMCSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

629.2
MW (Da)
3.83
ALogP
6
HBA
4
HBD
88.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H45ClN6O2
MW 629.25
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.64

Activity Summary

EC50 6 meas. best 8.42
Ki 6 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 8.42 8.375 3.8 4
Cell line
CHEMBL614840
 EC50 8.42 8.42 3.8 1
HEK293
CHEMBL614818
 EC50 8.33 8.33 4.7 1
Melanocortin receptor 4
CHEMBL259
 Ki 8.19 8.19 6.4 3
Melanocortin receptor 5
CHEMBL4608
 Ki 6.57 6.57 270.0 1
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 5.82 5.82 1500.0 1
Melanocortin receptor 3
CHEMBL4644
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 3.8 nM 8.42 Effective concentration against cAMP release in CHO cells expressing human melan... 15357964
Cell line EC50 = 3.8 nM 8.42 Effective concentration required for alpha-MSH stimulated cAMP production 15482933
Melanocortin receptor 4 EC50 = 3.8 nM 8.42 Agonist activity at human MC4 receptor expressed in CHO cells assessed as stimul... 15615531
HEK293 EC50 = 4.7 nM 8.33 Antagonist activity towards alpha-MSH stimulated accumulation of cAMP in HEK 293... 15664867
Melanocortin receptor 4 EC50 = 4.7 nM 8.33 Effective concentration for cAMP release in HEK293 cells expressing human melano... 15357964
Melanocortin receptor 4 EC50 = 4.7 nM 8.33 Agonistic effective concentration to stimulate cAMP in CHO cells stably expressi... 15863313
Melanocortin receptor 4 Ki = 6.4 nM 8.19 Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... 15664867
Melanocortin receptor 4 Ki = 6.4 nM 8.19 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 ... 15357964
Melanocortin receptor 4 Ki = 6.4 nM 8.19 Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells 15615531
Melanocortin receptor 5 Ki = 270.0 nM 6.57 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 ... 15357964
Melanocyte-stimulating hormone receptor Ki = 1500.0 nM 5.82 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 ... 15357964
Melanocortin receptor 3 Ki = 2000.0 nM 5.7 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 ... 15357964

Literature References

PubMed DOI Target Context # Activities
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 4 5
15615531 10.1021/jm049278i Melanocortin receptor 4 3
15863313 10.1016/j.bmcl.2005.03.053 Melanocortin receptor 4 2
15664867 10.1016/j.bmcl.2004.10.096 Melanocortin receptor 4 1
15664867 10.1016/j.bmcl.2004.10.096 HEK293 1
15357964 10.1016/j.bmcl.2004.06.059 Melanocyte-stimulating hormone receptor 1
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 3 1
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 5 1
15482933 10.1016/j.bmcl.2004.08.055 Cell line 1

Data from ChEMBL 36 via Core Engine