Compound Detail
CHEMBL181277
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O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCCn2ccnc2)CC1)[C@H]1Cc2ccccc2CN1
Basic Information
| ChEMBL ID | CHEMBL181277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWZCEQCLTPHCDE-CZNDPXEESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
640.2
MW (Da)
3.81
ALogP
7
HBA
3
HBD
94.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.19
Ki 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 370.0 | nM | 6.43 | Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... | 15664867 |
| HEK293 | EC50 | = | 640.0 | nM | 6.19 | Antagonist activity towards alpha-MSH stimulated accumulation of cAMP in HEK 293... | 15664867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664867 | 10.1016/j.bmcl.2004.10.096 | Melanocortin receptor 4 | 2 |
| 15664867 | 10.1016/j.bmcl.2004.10.096 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine