Compound Detail
CHEMBL458579
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Basic Information
| ChEMBL ID | CHEMBL458579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCFSOYPGNBPGLP-FSRHSHDFSA-N |
| Parent Compound | CHEMBL517028 |
| Active Moiety | CHEMBL517028 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
4.22
ALogP
4
HBA
3
HBD
63.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Ki 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| D(3) dopamine receptor CHEMBL3138 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 8.38 | 8.38 | 4.1 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 1.78 | nM | 8.75 | Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expresse... | 18289859 |
| D(3) dopamine receptor | IC50 | = | 3.7 | nM | 8.43 | Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expresse... | 18289859 |
| D(2) dopamine receptor | Ki | = | 4.14 | nM | 8.38 | Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal me... | 18289859 |
| D(2) dopamine receptor | IC50 | = | 8.5 | nM | 8.07 | Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal me... | 18289859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18289859 | 10.1016/j.bmc.2008.01.057 | D(3) dopamine receptor | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | D(2) dopamine receptor | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | Mus musculus | 2 |
| 18289859 | 10.1016/j.bmc.2008.01.057 | Dopamine receptor D2 and D3 | 1 |
Data from ChEMBL 36 via Core Engine