Compound Detail
CHEMBL236731
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
CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL236731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSIYJWUPHNPTOY-LOSJGSFVSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
5.06
ALogP
4
HBA
1
HBD
69.9
PSA (Ų)
0.50
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.01
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.01 | 8.01 | 9.7 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 9.7 | nM | 8.01 | Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells | 17544282 |
| Melanocortin receptor 4 | Ki | = | 9.7 | nM | 8.01 | Binding affinity at human MC4R | 17822895 |
| Melanocortin receptor 4 | Ki | = | 9.7 | nM | 8.01 | Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells | 17994683 |
| Cytochrome P450 3A4 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of microsomal CYP3A4 | 17822895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544282 | 10.1016/j.bmc.2007.05.026 | Melanocortin receptor 4 | 2 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Melanocortin receptor 4 | 1 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Cytochrome P450 3A4 | 1 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine