Compound Detail
CHEMBL228430
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Basic Information
| ChEMBL ID | CHEMBL228430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRLKFLGNILMDCZ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
735.6
MW (Da)
6.80
ALogP
5
HBA
4
HBD
90.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.07
EC50 2 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | EC50 | 4.23 | 4.23 | 59000.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 4.23 | 4.23 | 59000.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.05 | 4.05 | 89310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 8500.0 | nM | 5.07 | DPPH radical scavenging activity | 17602526 |
| D(4) dopamine receptor | EC50 | = | 59000.0 | nM | 4.23 | Agonist activity at D4 receptor (unknown origin) | 39038276 |
| D(3) dopamine receptor | EC50 | = | 59000.0 | nM | 4.23 | Agonist activity at D3 receptor (unknown origin) | 39038276 |
| Amine oxidase [flavin-containing] A | IC50 | = | 89310.0 | nM | 4.05 | Inhibition of MAO-A (unknown origin) measured by MAO-GloTM method | 39038276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17602526 | 10.1021/np070061b | No relevant target | 1 |
| 39038276 | 10.1021/acs.jmedchem.4c00537 | D(4) dopamine receptor | 1 |
| 39038276 | 10.1021/acs.jmedchem.4c00537 | D(3) dopamine receptor | 1 |
| 39038276 | 10.1021/acs.jmedchem.4c00537 | Amine oxidase [flavin-containing] A | 1 |
| 39038276 | 10.1021/acs.jmedchem.4c00537 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine