Compound Detail
CHEMBL4093980
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Basic Information
| ChEMBL ID | CHEMBL4093980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBEWCMPWKAJVJV-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
3.93
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.12
IC50 2 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.12 | 7.12 | 75.8 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.56 | 6.56 | 273.0 | 2 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 5.73 | 5.73 | 1862.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 75.86 | nM | 7.12 | Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO... | 25590655 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 75.8 | nM | 7.12 | Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO... | 25590655 |
| D(2) dopamine receptor | Ki | = | 275.42 | nM | 6.56 | Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1... | 25590655 |
| D(2) dopamine receptor | Ki | = | 273.0 | nM | 6.56 | Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1... | 25590655 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 1862.09 | nM | 5.73 | Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells ... | 25590655 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 1872.0 | nM | 5.73 | Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells ... | 25590655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25590655 | 10.1021/jm5013243 | D(2) dopamine receptor | 5 |
| 25590655 | 10.1021/jm5013243 | Melanin-concentrating hormone receptor 1 | 4 |
| 25590655 | 10.1021/jm5013243 | 5-hydroxytryptamine receptor 2A | 4 |
Data from ChEMBL 36 via Core Engine