Compound Detail
CHEMBL338768
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CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL338768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYRYPORYMTYECQ-VSGBNLITSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
607.2
MW (Da)
3.42
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.18
EC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.28 | 7.5 | 5.2 | 2 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | IC50 | 6.82 | 6.82 | 153.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 5.2 | nM | 8.28 | Intracellular level of cAMP in cells expressing the melanocortin 4 receptor | 14698163 |
| Melanocortin receptor 4 | IC50 | = | 66.0 | nM | 7.18 | Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocorti... | 14698163 |
| Melanocyte-stimulating hormone receptor | IC50 | = | 153.0 | nM | 6.82 | Inhibitory activity against mouse melanocortin 1 receptor | 14698163 |
| Melanocortin receptor 4 | EC50 | = | 190.0 | nM | 6.72 | Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expr... | 14552781 |
| Melanocortin receptor 3 | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory activity against human melanocortin 3 receptor | 14698163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698163 | 10.1016/j.bmcl.2003.10.056 | Melanocortin receptor 4 | 3 |
| 14552781 | 10.1016/s0960-894x(03)00796-0 | Melanocortin receptor 4 | 2 |
| 14698163 | 10.1016/j.bmcl.2003.10.056 | Melanocyte-stimulating hormone receptor | 1 |
| 14698163 | 10.1016/j.bmcl.2003.10.056 | Melanocortin receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine