Compound Detail
CHEMBL2113020
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCOCC2)CC1)[C@H]1Cc2ccccc2CN1
Basic Information
| ChEMBL ID | CHEMBL2113020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXDSBPGNRFLTQQ-FIRIVFDPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
602.2
MW (Da)
3.26
ALogP
6
HBA
2
HBD
77.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.44
Ki 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 53.0 | nM | 7.28 | Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... | 15664867 |
| HEK293 | EC50 | = | 360.0 | nM | 6.44 | 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