Compound Detail
CHEMBL116372
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Basic Information
| ChEMBL ID | CHEMBL116372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSJQTHADLDMTRA-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
305.4
MW (Da)
3.30
ALogP
5
HBA
1
HBD
51.4
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.33
EC50 1 meas. best 6.83
IC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.33 | 6.28 | 47.0 | 2 |
| D(2) dopamine receptor CHEMBL339 | EC50 | 6.83 | 6.83 | 148.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.29 | 6.29 | 510.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 47.0 | nM | 7.33 | in vitro binding affinity was determined on human Dopamine receptor D2L expresse... | 11000009 |
| D(2) dopamine receptor | EC50 | = | 148.0 | nM | 6.83 | Effective concentration was determined as thymidine uptake in CHO-L6 cells trans... | 11000009 |
| D(3) dopamine receptor | Ki | = | 510.0 | nM | 6.29 | in vitro binding affinity was determined on human Dopamine receptor D3 expressed... | 11000009 |
| D(2) dopamine receptor | Ki | = | 5920.0 | nM | 5.23 | in vitro binding affinity was determined on human Dopamine receptor D2L expresse... | 11000009 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory concentration of lipid peroxidation (LPO). | 11000009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11000009 | 10.1021/jm000087z | D(2) dopamine receptor | 5 |
| 11000009 | 10.1021/jm000087z | D(3) dopamine receptor | 4 |
| 11000009 | 10.1021/jm000087z | D(4) dopamine receptor | 1 |
| 11000009 | 10.1021/jm000087z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine