Compound Detail
CHEMBL236940
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CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL236940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXPCHDOWVWAKKP-AZGAKELHSA-N |
4
Targets
6
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
599.5
MW (Da)
5.94
ALogP
4
HBA
1
HBD
69.9
PSA (Ų)
0.41
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.35
IC50 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.35 | 8.35 | 4.5 | 2 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16300.0 | ng.hr.mL-1 | Mus musculus |
| CL | 5.1 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 934.07 | nM | Mus musculus |
| F | 4.3 | % | Mus musculus |
| T1/2 | 4.1 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 1.8 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 4.5 | nM | 8.35 | Displacement of [125I]NDP-MSH from MC4R receptor in HEK293 cells | 17544282 |
| Melanocortin receptor 4 | Ki | = | 4.5 | nM | 8.35 | Binding affinity at human MC4R | 17822895 |
| Melanocortin receptor 5 | Ki | = | 250.0 | nM | 6.6 | Displacement of [125I]NDP-MSH from MC5R receptor in HEK293 cells | 17544282 |
| Melanocortin receptor 4 | IC50 | = | 360.0 | nM | 6.44 | Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation... | 17822895 |
| Melanocortin receptor 3 | Ki | = | 640.0 | nM | 6.19 | Displacement of [125I]NDP-MSH from MC3R receptor in HEK293 cells | 17544282 |
| Cytochrome P450 3A4 | IC50 | = | 49000.0 | nM | 4.31 | Inhibition of microsomal CYP3A4 | 17822895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544282 | 10.1016/j.bmc.2007.05.026 | Mus musculus | 8 |
| 17544282 | 10.1016/j.bmc.2007.05.026 | Melanocortin receptor 4 | 2 |
| 17544282 | 10.1016/j.bmc.2007.05.026 | Nucleic Acid | 2 |
| 17544282 | 10.1016/j.bmc.2007.05.026 | Brain | 2 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Melanocortin receptor 4 | 2 |
| 17544282 | 10.1016/j.bmc.2007.05.026 | Melanocyte-stimulating hormone receptor | 1 |
| 17544282 | 10.1016/j.bmc.2007.05.026 | Melanocortin receptor 3 | 1 |
| 17544282 | 10.1016/j.bmc.2007.05.026 | Melanocortin receptor 5 | 1 |
| 17544282 | 10.1016/j.bmc.2007.05.026 | No relevant target | 1 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine