Compound Detail
CHEMBL186074
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O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCCNC1
Basic Information
| ChEMBL ID | CHEMBL186074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWCDOUQYWQELEV-BNGNXUGRSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
594.2
MW (Da)
4.11
ALogP
6
HBA
3
HBD
76.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.82
IC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.82 | 7.82 | 15.0 | 2 |
| Cell line CHEMBL614840 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.14 | 6.14 | 720.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 15.0 | nM | 7.82 | Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... | 15482933 |
| Melanocortin receptor 4 | Ki | = | 15.0 | nM | 7.82 | Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using ... | 15863313 |
| Cell line | IC50 | = | 36.0 | nM | 7.44 | Concentration required for inhibition of alpha-MSH stimulated cAMP production by... | 15482933 |
| Melanocortin receptor 5 | Ki | = | 720.0 | nM | 6.14 | Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cell... | 15482933 |
| Melanocortin receptor 3 | Ki | = | 1400.0 | nM | 5.85 | Binding affinity towards human melanocortin 3 receptor expressed in HEK 293 cell... | 15482933 |
| Melanocyte-stimulating hormone receptor | Ki | = | 2300.0 | nM | 5.64 | Binding affinity towards human melanocortin 1 receptor expressed in HEK 293 cell... | 15482933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482933 | 10.1016/j.bmcl.2004.08.055 | Cell line | 2 |
| 15863313 | 10.1016/j.bmcl.2005.03.053 | Melanocortin receptor 4 | 2 |
| 15482933 | 10.1016/j.bmcl.2004.08.055 | Melanocortin receptor 4 | 1 |
| 15482933 | 10.1016/j.bmcl.2004.08.055 | Melanocyte-stimulating hormone receptor | 1 |
| 15482933 | 10.1016/j.bmcl.2004.08.055 | Melanocortin receptor 3 | 1 |
| 15482933 | 10.1016/j.bmcl.2004.08.055 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine