Compound Detail
CHEMBL365237
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NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCCc3ccccc3)CCCCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL365237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJQRPIIDOYMRCS-MUUNZHRXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
4.05
ALogP
5
HBA
3
HBD
90.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
IC50 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 11.0 | nM | 7.96 | Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed ... | 15950470 |
| HEK293 | IC50 | = | 430.0 | nM | 6.37 | Dose-dependent inhibition of cAMP production stimulated by 10 nM a-MSH in HEK293... | 15950470 |
| Melanocortin receptor 5 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of [125I]NDP-MSH (radioligand) binding to the human MC5R stably expre... | 15950470 |
| Melanocortin receptor 3 | Ki | = | 3200.0 | nM | 5.5 | Inhibition of [125I]-NDP-MSH (radioligand) binding to the human MC3R stably expr... | 15950470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocortin receptor 4 | 3 |
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocyte-stimulating hormone receptor | 1 |
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocortin receptor 3 | 1 |
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocortin receptor 5 | 1 |
| 15950470 | 10.1016/j.bmcl.2005.05.017 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine