Compound Detail
CHEMBL4445841
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Basic Information
| ChEMBL ID | CHEMBL4445841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVPFEJREBIUBMB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
4.04
ALogP
5
HBA
1
HBD
49.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
EC50 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.2 | 8.2 | 6.3 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | EC50 | = | 6.3 | nM | 8.2 | Agonist activity at human dopamine D2long receptor (unknown origin) expressed in... | 29939744 |
| D(2) dopamine receptor | EC50 | = | 6.3 | nM | 8.2 | Partial agonist activity at D2 receptor (unknown origin) assessed as beta arrest... | 34110150 |
| D(2) dopamine receptor | Ki | = | 12.0 | nM | 7.92 | Partial agonist activity at human D2 receptor assessed as inhibition constant | 34110150 |
| D(3) dopamine receptor | Ki | = | 79.0 | nM | 7.1 | Partial agonist activity at human D3 receptor assessed as inhibition constant | 34110150 |
| D(4) dopamine receptor | Ki | = | 170.0 | nM | 6.77 | Partial agonist activity at human D4 receptor assessed as inhibition constant | 34110150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34110150 | 10.1021/acs.jmedchem.1c00704 | D(2) dopamine receptor | 4 |
| 29939744 | 10.1021/acs.jmedchem.8b00435 | D(2) dopamine receptor | 2 |
| 34110150 | 10.1021/acs.jmedchem.1c00704 | D(3) dopamine receptor | 1 |
| 34110150 | 10.1021/acs.jmedchem.1c00704 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine