Compound Detail
CHEMBL398748
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COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccc(C#N)cc45)C3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL398748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUMZVPSCJAYXSU-SFTDATJTSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
5.04
ALogP
6
HBA
2
HBD
74.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 39.0 | nM | 7.41 | Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells | 17532215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 17532215 | 10.1016/j.bmcl.2007.05.034 | Melanin-concentrating hormone receptor 1 | 2 |
| 17532215 | 10.1016/j.bmcl.2007.05.034 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine