Compound Detail
CHEMBL379531
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL379531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYMUEULNOLBKRK-RRGQHJHPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
711.8
MW (Da)
0.03
ALogP
7
HBA
10
HBD
251.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.77
Ki 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor (M1 and M4) CHEMBL2111423 | EC50 | 9.77 | 9.77 | 0.2 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 6.57 | 6.57 | 269.9 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 5.8 | 5.8 | 1578.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 5.24 | 5.24 | 5780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor (M1 and M4) | EC50 | = | 0.17 | nM | 9.77 | Selectivity for human MC4R over MC1R | 16678415 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 269.9 | nM | 6.57 | Activity at human MC1R by cAMP accumulation in SaoS2 cells | 16678415 |
| Melanocortin receptor 4 | EC50 | = | 1578.0 | nM | 5.8 | Activity at human MC4R by cAMP accumulation in SaoS2 cells | 16678415 |
| Melanocortin receptor 4 | Ki | = | 5780.0 | nM | 5.24 | Displacement of [125I]NDP-alpha-MSH from human cloned MC4R expressed in HEK293 c... | 16678415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16678415 | 10.1016/j.bmcl.2006.04.050 | Melanocortin receptor 4 | 2 |
| 16678415 | 10.1016/j.bmcl.2006.04.050 | Melanocortin receptor (M1 and M4) | 1 |
| 16678415 | 10.1016/j.bmcl.2006.04.050 | Melanocyte-stimulating hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine