Compound Detail
CHEMBL2057456
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Basic Information
| ChEMBL ID | CHEMBL2057456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGVDVMXKPXRHQC-KRWDZBQOSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
2.57
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.76
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 7.76 | 7.76 | 17.3 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 7.51 | 7.51 | 30.7 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.83 | 6.83 | 147.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.29 | 6.29 | 514.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 17.29 | nM | 7.76 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... | 22748706 |
| D(1A) dopamine receptor | Ki | = | 17.3 | nM | 7.76 | Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expresse... | 23332346 |
| D(1A) dopamine receptor | IC50 | = | 30.7 | nM | 7.51 | Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... | 22748706 |
| D(2) dopamine receptor | Ki | = | 146.99 | nM | 6.83 | Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293... | 22748706 |
| D(2) dopamine receptor | Ki | = | 147.0 | nM | 6.83 | Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) express... | 23332346 |
| D(2) dopamine receptor | IC50 | = | 514.46 | nM | 6.29 | 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 | 5-hydroxytryptamine receptor 1A | 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 |
| 22748706 | 10.1016/j.bmc.2012.05.057 | 5-hydroxytryptamine receptor 1A | 1 |
| 22748706 | 10.1016/j.bmc.2012.05.057 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine