Compound Detail
CHEMBL4059581
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Basic Information
| ChEMBL ID | CHEMBL4059581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMBLGIYYEVWFCT-XMMPIXPASA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
4.55
ALogP
5
HBA
1
HBD
48.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.61
Ki 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | EC50 | 7.61 | 7.155 | 24.6 | 4 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.43 | 7.43 | 37.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.03 | 7.03 | 94.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | EC50 | = | 24.6 | nM | 7.61 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 25.6 | nM | 7.59 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... | 28300398 |
| D(2) dopamine receptor | Ki | = | 37.2 | nM | 7.43 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... | 28300398 |
| D(3) dopamine receptor | Ki | = | 94.2 | nM | 7.03 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 196.8 | nM | 6.71 | Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 194.5 | nM | 6.71 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(2) dopamine receptor | 9 |
| 28300398 | 10.1021/acs.jmedchem.6b01875 | Unchecked | 1 |
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine