Compound Detail
CHEMBL98836
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Basic Information
| ChEMBL ID | CHEMBL98836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMQYELRKBALQJF-GXTWGEPZSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
265.4
MW (Da)
2.65
ALogP
4
HBA
1
HBD
32.7
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.45
EC50 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.45 | 8.45 | 3.6 | 1 |
| D(3) dopamine receptor CHEMBL3138 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | EC50 | 6.91 | 6.91 | 122.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.71 | 6.71 | 193.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 3.58 | nM | 8.45 | Tested for antagonist binding affinity by measuring displacement of [3H]spiperon... | 10956195 |
| D(3) dopamine receptor | EC50 | = | 36.0 | nM | 7.44 | Agonist activity by measuring the [3H]thymidine uptake against Dopamine receptor... | 10956195 |
| D(2) dopamine receptor | Ki | = | 74.0 | nM | 7.13 | Tested for agonist binding affinity by measuring displacement of [3H]NPA from Hu... | 10956195 |
| D(2) dopamine receptor | EC50 | = | 122.0 | nM | 6.91 | Agonist activity by measuring the [3H]thymidine uptake against Dopamine receptor... | 10956195 |
| D(4) dopamine receptor | Ki | = | 193.0 | nM | 6.71 | Tested for antagonist binding affinity by measuring displacement of [3H]spiperon... | 10956195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956195 | 10.1021/jm0000113 | D(2) dopamine receptor | 5 |
| 10956195 | 10.1021/jm0000113 | D(3) dopamine receptor | 4 |
| 10956195 | 10.1021/jm0000113 | Rattus norvegicus | 4 |
| 10956195 | 10.1021/jm0000113 | D(4) dopamine receptor | 1 |
| 10956195 | 10.1021/jm0000113 | Dopamine receptors; D2 & D3 | 1 |
| 10956195 | 10.1021/jm0000113 | 5-hydroxytryptamine receptor 1A | 1 |
| 10956195 | 10.1021/jm0000113 | Serotonin 2 (5-HT2) receptor | 1 |
Data from ChEMBL 36 via Core Engine