Compound Detail
CHEMBL220018
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N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL220018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJJUWWQDEUFNRO-VBOOUTDYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
2.77
ALogP
4
HBA
5
HBD
130.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 5 | IC50 | = | 0.1 | nM | 10.0 | Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells | 16931008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931008 | 10.1016/j.bmcl.2006.07.015 | Melanocortin receptor 5 | 4 |
| 16931008 | 10.1016/j.bmcl.2006.07.015 | Melanocortin receptor 4 | 3 |
| 16931008 | 10.1016/j.bmcl.2006.07.015 | Melanocyte-stimulating hormone receptor | 3 |
| 16931008 | 10.1016/j.bmcl.2006.07.015 | Melanocortin receptor 3 | 3 |
Data from ChEMBL 36 via Core Engine