Compound Detail
CHEMBL245231
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Basic Information
| ChEMBL ID | CHEMBL245231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJDBJIACJNGVIM-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
6.73
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.74
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | IC50 | 8.74 | 7.85 | 1.8 | 2 |
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of rat MCH1R receptor | 19683441 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 1.8 | nM | 8.74 | Displacement of [3H]T-226296 from rat recombinant MCH1 receptor | 17668922 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 110.0 | nM | 6.96 | Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calc... | 17668922 |
| Alpha-1A adrenergic receptor | Ki | = | 200.0 | nM | 6.7 | Displacement of [125I]HEAT from human recombinant adrenergic alpha-1A receptor | 17668922 |
| D(2) dopamine receptor | Ki | = | 470.0 | nM | 6.33 | Displacement of [3H]spiperone from human recombinant dopamine D2 receptor | 17668922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17668922 | 10.1021/jm060383x | Melanin-concentrating hormone receptor 1 | 2 |
| 17668922 | 10.1021/jm060383x | Alpha-1A adrenergic receptor | 1 |
| 17668922 | 10.1021/jm060383x | D(2) dopamine receptor | 1 |
| 19683441 | 10.1016/j.bmcl.2009.07.132 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine