Compound Detail
CHEMBL4452046
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Basic Information
| ChEMBL ID | CHEMBL4452046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXPHOMJZPNVWMG-KRWDZBQOSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
403.6
MW (Da)
4.42
ALogP
6
HBA
2
HBD
71.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.11
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | EC50 | 9.11 | 9.11 | 0.8 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.17 | 7.17 | 68.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | EC50 | = | 0.78 | nM | 9.11 | Agonist activity at human D3 dopamine receptor expressed in CHO cells by [35S]GT... | 27591013 |
| D(3) dopamine receptor | Ki | = | 1.57 | nM | 8.8 | Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 ... | 27591013 |
| D(2) dopamine receptor | EC50 | = | 2.09 | nM | 8.68 | Agonist activity at human D2 dopamine receptor expressed in CHO cells by [35S]GT... | 27591013 |
| D(2) dopamine receptor | Ki | = | 68.3 | nM | 7.17 | Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293... | 27591013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27591013 | 10.1016/j.bmc.2016.08.021 | D(2) dopamine receptor | 3 |
| 27591013 | 10.1016/j.bmc.2016.08.021 | D(3) dopamine receptor | 3 |
| 27591013 | 10.1016/j.bmc.2016.08.021 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine