Compound Detail
CHEMBL471340
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CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL471340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXBQVTBYSIEJPU-XQZUBTRRSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
3.67
ALogP
5
HBA
3
HBD
84.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.08
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.08 | 7.19 | 8.3 | 2 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 8.3 | nM | 8.08 | Binding affinity to human MC4 receptor | 18682322 |
| Melanocortin receptor 4 | IC50 | = | 420.0 | nM | 6.38 | Antagonist activity at human MC4 receptor expressed in cells assessed as inhibit... | 18682322 |
| Melanocortin receptor 4 | Ki | = | 500.0 | nM | 6.3 | Binding affinity to human MC4 receptor Asp122Ala mutant | 18682322 |
| Melanocortin receptor 5 | Ki | = | 1800.0 | nM | 5.75 | Binding affinity to MC5 receptor | 18682322 |
| Melanocortin receptor 3 | Ki | = | 2500.0 | nM | 5.6 | Binding affinity to MC3 receptor | 18682322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 4 | 4 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Unchecked | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 3 | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine