Compound Detail
CHEMBL4076129
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Basic Information
| ChEMBL ID | CHEMBL4076129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEHAZZLOEUQBDS-MUUNZHRXSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.7
MW (Da)
6.11
ALogP
5
HBA
1
HBD
48.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.15
IC50 2 meas. best 6.1
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.62 | 7.62 | 23.8 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 6.15 | 5.875 | 709.6 | 2 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.1 | 5.725 | 801.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 23.8 | nM | 7.62 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... | 28300398 |
| D(3) dopamine receptor | Ki | = | 113.0 | nM | 6.95 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 709.6 | nM | 6.15 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... | 28300398 |
| D(2) dopamine receptor | IC50 | = | 801.7 | nM | 6.1 | Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells coex... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 2529.3 | nM | 5.6 | Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... | 28300398 |
| D(2) dopamine receptor | IC50 | = | 4487.5 | nM | 5.35 | Antagonist activity at human dopamine D2 receptor expressed in forskolin stimula... | 28300398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(2) dopamine receptor | 17 |
| 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