Compound Detail
CHEMBL444883
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CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(O)cc1)NC(C)=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL444883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDVZPGHXOHUZQJ-BIOQCECJSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
721.9
MW (Da)
3.24
ALogP
6
HBA
7
HBD
201.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.67
EC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.67 | 6.67 | 214.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 5.07 | 5.07 | 8562.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 4.61 | 4.61 | 24689.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 38.0 | nM | 7.42 | Agonist potency at MC4 receptor | 16376076 |
| Melanocortin receptor 4 | Ki | = | 214.0 | nM | 6.67 | Binding affinity to MC4 receptor | 16376076 |
| Melanocyte-stimulating hormone receptor | Ki | = | 8562.0 | nM | 5.07 | Binding affinity to MC1 receptor | 16376076 |
| Melanocortin receptor 3 | Ki | = | 24689.0 | nM | 4.61 | Binding affinity to MC3 receptor | 16376076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16376076 | 10.1016/j.bmcl.2005.12.005 | Melanocortin receptor 4 | 3 |
| 16376076 | 10.1016/j.bmcl.2005.12.005 | Melanocyte-stimulating hormone receptor | 1 |
| 16376076 | 10.1016/j.bmcl.2005.12.005 | Melanocortin receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine