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Compound Detail

CHEMBL366706

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O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1Cc2ccccc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366706
Phase Preclinical
Structure Type MOL
InChI Key JSSBJZNAQLSMID-CZNDPXEESA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

642.3
MW (Da)
4.82
ALogP
6
HBA
3
HBD
76.7
PSA (Ų)
0.20
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 C36H40ClN5O2S
MW 642.27
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.18

Activity Summary

Ki 8 meas. best 7.97
EC50 4 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 Ki 7.97 7.954 10.8 5
Melanocortin receptor 5
CHEMBL4608
 Ki 6.62 6.62 240.0 1
Melanocortin receptor 4
CHEMBL259
 EC50 6.54 6.495 290.0 2
Cell line
CHEMBL614840
 EC50 6.5 6.5 320.0 1
HEK293
CHEMBL614818
 EC50 6.44 6.44 360.0 1
Melanocortin receptor 3
CHEMBL4644
 Ki 5.75 5.75 1800.0 1
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 Ki = 10.8 nM 7.97 Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells 15615531
Melanocortin receptor 4 Ki = 11.0 nM 7.96 Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... 15664867
Melanocortin receptor 4 Ki = 11.0 nM 7.96 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 ... 15357964
Melanocortin receptor 4 Ki = 11.0 nM 7.96 Binding affinity to human MC4 receptor 18682322
Melanocortin receptor 4 Ki = 12.0 nM 7.92 Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... 15482933
Melanocortin receptor 5 Ki = 240.0 nM 6.62 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 ... 15357964
Melanocortin receptor 4 EC50 = 290.0 nM 6.54 Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as sti... 15615531
Cell line EC50 = 320.0 nM 6.5 Effective concentration required for alpha-MSH stimulated cAMP production at 10 ... 15482933
Melanocortin receptor 4 EC50 = 357.0 nM 6.45 Effective concentration against cAMP release in CHO cells expressing human melan... 15357964
HEK293 EC50 = 360.0 nM 6.44 Antagonist activity towards alpha-MSH stimulated accumulation of cAMP in HEK 293... 15664867
Melanocortin receptor 3 Ki = 1800.0 nM 5.75 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 ... 15357964
Melanocyte-stimulating hormone receptor Ki = 6000.0 nM 5.22 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 ... 15357964

Literature References

PubMed DOI Target Context # Activities
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 4 3
15615531 10.1021/jm049278i Melanocortin receptor 4 3
15664867 10.1016/j.bmcl.2004.10.096 Melanocortin receptor 4 2
15482933 10.1016/j.bmcl.2004.08.055 Cell line 2
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 Melanocortin receptor 4 1
18682322 10.1016/j.bmcl.2008.07.076 Melanocortin receptor 4 1

Data from ChEMBL 36 via Core Engine