Compound Detail
CHEMBL513404
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CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
Basic Information
| ChEMBL ID | CHEMBL513404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKTNZHMAWQNOLP-XQZUBTRRSA-N |
3
Targets
4
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
3.80
ALogP
5
HBA
3
HBD
98.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.09
IC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.09 | 8.09 | 8.1 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.01 | 6.01 | 970.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 30.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 64.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.7 | mL.min-1.kg-1 | Homo sapiens |
| F | 2.1 | % | Rattus norvegicus |
| T1/2 | 7.6 | hr | Rattus norvegicus |
| Vd | 42.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 8.1 | nM | 8.09 | Binding affinity to human MC4 receptor | 18682322 |
| Melanocortin receptor 4 | IC50 | = | 260.0 | nM | 6.58 | Antagonist activity at human MC4 receptor expressed in cells assessed as inhibit... | 18682322 |
| Melanocortin receptor 5 | Ki | = | 970.0 | nM | 6.01 | Binding affinity to MC5 receptor | 18682322 |
| Melanocortin receptor 3 | Ki | = | 1700.0 | nM | 5.77 | Binding affinity to MC3 receptor | 18682322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Rattus norvegicus | 5 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 4 | 3 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 3 | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 5 | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Brain | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | ADMET | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | No relevant target | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine