Compound Detail
CHEMBL365278
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O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2ccccc2F)CC1)[C@H]1Cc2ccccc2CN1
Basic Information
| ChEMBL ID | CHEMBL365278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXSUTEHZKIBGJG-VSJLXWSYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
654.2
MW (Da)
4.90
ALogP
5
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 |
Activity Summary
Ki 4 meas. best 7.57
EC50 1 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 27.0 | nM | 7.57 | Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 ... | 15357964 |
| Melanocyte-stimulating hormone receptor | Ki | = | 42.0 | nM | 7.38 | Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 ... | 15357964 |
| Melanocortin receptor 5 | Ki | = | 260.0 | nM | 6.58 | Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 ... | 15357964 |
| Melanocortin receptor 4 | EC50 | = | 910.0 | nM | 6.04 | Effective concentration against cAMP release in CHO cells expressing human melan... | 15357964 |
| Melanocortin receptor 3 | Ki | = | 2300.0 | nM | 5.64 | 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