Compound Detail
CHEMBL2057453
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Basic Information
| ChEMBL ID | CHEMBL2057453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZPOSTRUOZYGKG-KRWDZBQOSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.06
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.93
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.45
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 7.45 | 7.45 | 35.8 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 7.16 | 7.16 | 68.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.46 | 6.46 | 346.8 | 2 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.06 | 6.06 | 873.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 35.79 | nM | 7.45 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... | 22748706 |
| D(1A) dopamine receptor | Ki | = | 35.8 | nM | 7.45 | Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expresse... | 23332346 |
| D(1A) dopamine receptor | IC50 | = | 68.89 | nM | 7.16 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... | 22748706 |
| D(2) dopamine receptor | Ki | = | 346.76 | nM | 6.46 | Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293... | 22748706 |
| D(2) dopamine receptor | Ki | = | 347.0 | nM | 6.46 | Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) express... | 23332346 |
| D(2) dopamine receptor | IC50 | = | 873.14 | nM | 6.06 | Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293... | 22748706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22748706 | 10.1016/j.bmc.2012.05.057 | D(2) dopamine receptor | 2 |
| 22748706 | 10.1016/j.bmc.2012.05.057 | D(1A) dopamine receptor | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | D(2) dopamine receptor | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | D(1A) dopamine receptor | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | 5-hydroxytryptamine receptor 2A | 2 |
| 23332346 | 10.1016/j.bmc.2012.12.016 | 5-hydroxytryptamine receptor 1A | 2 |
| 22748706 | 10.1016/j.bmc.2012.05.057 | 5-hydroxytryptamine receptor 2A | 1 |
| 22748706 | 10.1016/j.bmc.2012.05.057 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine