Compound Detail
CHEMBL5397260
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CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5397260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFWLCSRZYLNMRU-PUHABZHSSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
771.7
MW (Da)
-0.10
ALogP
7
HBA
9
HBD
247.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.0
Ki 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Kd | 5.8 | 5.8 | 1584.9 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | Kd | = | 100.0 | nM | 7.0 | Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reductio... | 37307241 |
| Melanocyte-stimulating hormone receptor | Ki | = | 100.0 | nM | 7.0 | Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition ... | 37307241 |
| Melanocortin receptor 4 | Kd | = | 1584.89 | nM | 5.8 | Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio... | 37307241 |
| Melanocortin receptor 4 | Ki | = | 1600.0 | nM | 5.8 | Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition ... | 37307241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37307241 | 10.1021/acs.jmedchem.3c00432 | Melanocyte-stimulating hormone receptor | 3 |
| 37307241 | 10.1021/acs.jmedchem.3c00432 | Melanocortin receptor 4 | 3 |
| 37307241 | 10.1021/acs.jmedchem.3c00432 | Melanocortin receptor 3 | 2 |
| 37307241 | 10.1021/acs.jmedchem.3c00432 | Melanocortin receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine