Compound Detail
CHEMBL185035
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CC(N[C@H]1CCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
Basic Information
| ChEMBL ID | CHEMBL185035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUWKIIAXKBDHDF-ULPYORLWSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
615.2
MW (Da)
3.44
ALogP
6
HBA
4
HBD
88.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.89
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.23 | 6.23 | 590.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 12.0 | nM | 7.92 | Effective concentration against cAMP release in CHO cells expressing human melan... | 15357964 |
| Melanocortin receptor 4 | Ki | = | 13.0 | nM | 7.89 | Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 ... | 15357964 |
| Melanocortin receptor 5 | Ki | = | 590.0 | nM | 6.23 | Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 ... | 15357964 |
| Melanocyte-stimulating hormone receptor | Ki | = | 2100.0 | nM | 5.68 | Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 ... | 15357964 |
| Melanocortin receptor 3 | Ki | = | 3600.0 | nM | 5.44 | 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 | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine