Compound Detail
CHEMBL4159541
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CCCC[C@@H]1NC(=O)[C@H](CO)NC(=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]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL4159541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQOQEULNHGZAHE-UTRXZUIZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
959.1
MW (Da)
-2.30
ALogP
11
HBA
11
HBD
340.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.5
EC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 6.6 | 6.6 | 251.2 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 3.162 | nM | 8.5 | Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reductio... | 30035543 |
| Melanocortin receptor 3 | Kd | = | 251.19 | nM | 6.6 | Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio... | 30035543 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 2600.0 | nM | 5.58 | Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by ... | 30035543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Melanocyte-stimulating hormone receptor | 2 |
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Melanocortin receptor 4 | 2 |
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Melanocortin receptor 3 | 2 |
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Melanocortin receptor 5 | 1 |
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine