Compound Detail
CHEMBL4065443
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C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4065443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPRUCOCZSJHJNR-OAYFZSQUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
901.0
MW (Da)
-2.45
ALogP
10
HBA
10
HBD
320.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 8.16 | 8.16 | 6.9 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 6.918 | nM | 8.16 | Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells a... | 28813605 |
| Melanocortin receptor 3 | Kd | = | 794.33 | nM | 6.1 | Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells a... | 28813605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28813605 | 10.1021/acs.jmedchem.7b00856 | Melanocortin receptor 4 | 2 |
| 28813605 | 10.1021/acs.jmedchem.7b00856 | Melanocortin receptor 3 | 2 |
| 28813605 | 10.1021/acs.jmedchem.7b00856 | Melanocortin receptor 5 | 1 |
| 28813605 | 10.1021/acs.jmedchem.7b00856 | Melanocyte-stimulating hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine