Compound Detail
CHEMBL569693
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N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=CC1)NC(=O)CCCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL569693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYATZOPCEQVXLS-TWHRXLCVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
789.0
MW (Da)
2.41
ALogP
7
HBA
9
HBD
249.5
PSA (Ų)
0.03
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 11.0 | 11.0 | 0.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 9.48 | 9.48 | 0.3 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 9.27 | 9.27 | 0.5 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 0.01 | nM | 11.0 | Agonistic activity against human MC1R | 19635667 |
| Melanocortin receptor 5 | EC50 | = | 0.33 | nM | 9.48 | Agonistic activity against mouse MC5R | 19635667 |
| Melanocortin receptor 4 | EC50 | = | 0.54 | nM | 9.27 | Agonistic activity against mouse MC4R | 19635667 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 1.6 | nM | 8.8 | Agonistic activity against mouse MC1R | 19635667 |
| Melanocortin receptor 3 | EC50 | = | 26.0 | nM | 7.58 | Agonistic activity against mouse MC3R | 19635667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19635667 | 10.1016/j.bmcl.2009.07.025 | Unchecked | 3 |
| 19635667 | 10.1016/j.bmcl.2009.07.025 | Melanocyte-stimulating hormone receptor | 2 |
| 19635667 | 10.1016/j.bmcl.2009.07.025 | Melanocortin receptor 3 | 1 |
| 19635667 | 10.1016/j.bmcl.2009.07.025 | Melanocortin receptor 4 | 1 |
| 19635667 | 10.1016/j.bmcl.2009.07.025 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine