Compound Detail
CHEMBL180168
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Basic Information
| ChEMBL ID | CHEMBL180168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BACAWCUYNMFGNN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.89
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 6.25 | 6.25 | 558.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8.51 | ug hr-1 g-1 | Mus musculus |
| AUC | 10.4 | ug hr-1 g-1 | Mus musculus |
| Cmax | 4261.0 | ng g-1 | Mus musculus |
| Cmax | 76.0 | ng g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 558.0 | nM | 6.25 | Inhibition of melanin concentrating hormone receptor 1 from human neuronal IMR-3... | 15743174 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 558.0 | nM | 6.25 | Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells | 16570930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743174 | 10.1021/jm0490890 | ADMET | 4 |
| 15743174 | 10.1021/jm0490890 | Melanin-concentrating hormone receptor 1 | 2 |
| 16570930 | 10.1021/jm0512286 | Rattus norvegicus | 2 |
| 16570930 | 10.1021/jm0512286 | Melanin-concentrating hormone receptor 1 | 1 |
| 16570930 | 10.1021/jm0512286 | IMR-32 | 1 |
Data from ChEMBL 36 via Core Engine