Compound Detail
CHEMBL194697
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Basic Information
| ChEMBL ID | CHEMBL194697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDKOBCYTMUKPAV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.0
MW (Da)
4.53
ALogP
7
HBA
2
HBD
75.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 8.7 | 8.4 | 2.0 | 3 |
| IMR-32 CHEMBL614585 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4104.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 677.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 0.7 | - | Mus musculus |
| Cmax | 4189.6 | nM | Mus musculus |
| Cmax | 1678.32 | nM | Mus musculus |
| T1/2 | 3.8 | hr | Mus musculus |
| T1/2 | 7.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 ce... | 16085414 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 2.0 | nM | 8.7 | Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells | 16570930 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay | 16085414 |
| IMR-32 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR assay | 16570930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16085414 | 10.1016/j.bmcl.2005.06.089 | ADMET | 7 |
| 16085414 | 10.1016/j.bmcl.2005.06.089 | Melanin-concentrating hormone receptor 1 | 2 |
| 16570930 | 10.1021/jm0512286 | Rattus norvegicus | 2 |
| 16570930 | 10.1021/jm0512286 | IMR-32 | 1 |
| 16570930 | 10.1021/jm0512286 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine