Compound Detail
CHEMBL213738
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CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL213738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCXQILJCXFVJDJ-QFIPXVFZSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.4
MW (Da)
6.34
ALogP
3
HBA
1
HBD
49.6
PSA (Ų)
0.47
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.13 | 7.128 | 74.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 74.0 | nM | 7.13 | Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells | 16777413 |
| Melanocortin receptor 4 | Ki | = | 74.0 | nM | 7.13 | Binding affinity at human MC4R | 18082401 |
| Melanocortin receptor 4 | Ki | = | 74.0 | nM | 7.13 | Binding affinity to MC4 receptor | 18294847 |
| Melanocortin receptor 4 | Ki | = | 74.0 | nM | 7.13 | Binding affinity to human MC4 receptor | 18682322 |
| Melanocortin receptor 4 | Ki | = | 75.0 | nM | 7.12 | Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells | 17994683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16777413 | 10.1016/j.bmcl.2006.05.088 | Melanocortin receptor 4 | 1 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 4 | 1 |
| 18082401 | 10.1016/j.bmcl.2007.11.128 | Melanocortin receptor 4 | 1 |
| 18294847 | 10.1016/j.bmcl.2008.01.125 | Melanocortin receptor 4 | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine