Compound Detail
CHEMBL44231
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Basic Information
| ChEMBL ID | CHEMBL44231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AACJICLCLVMZKK-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
330.5
MW (Da)
5.28
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Dopamine receptor CHEMBL2093868 | IC50 | 7.8 | 7.8 | 16.0 | 2 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 6.39 | nM | 8.19 | Compound was evaluated for its ability to displace tritiated receptor ligand in ... | 1359142 |
| Dopamine receptor | IC50 | = | 16.0 | nM | 7.8 | Compound was tested for inhibitory binding activity against dopamine receptor in... | 1671416 |
| Dopamine receptor | IC50 | = | 16.0 | nM | 7.8 | In vitro inhibition of [3H]haloperidol (HPD) binding to dopamine (DA) receptor o... | 2899647 |
| D(2) dopamine receptor | IC50 | = | 105.0 | nM | 6.98 | Evaluated for its ability to displace tritiated receptor ligand in rat striatal ... | 1359142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1359142 | 10.1021/jm00100a006 | Rattus norvegicus | 12 |
| 2899647 | 10.1021/jm00403a022 | Rattus norvegicus | 6 |
| 1671416 | 10.1021/jm00105a039 | Rattus norvegicus | 5 |
| 1359142 | 10.1021/jm00100a006 | D(2) dopamine receptor | 4 |
| 2899647 | 10.1021/jm00403a022 | Unchecked | 2 |
| 1671416 | 10.1021/jm00105a039 | Dopamine receptor | 1 |
| 1671416 | 10.1021/jm00105a039 | Mus musculus | 1 |
| 2899647 | 10.1021/jm00403a022 | Dopamine receptor | 1 |
| - | 10.6019/CHEMBL5441142 | Schistosoma mansoni | 1 |
Data from ChEMBL 36 via Core Engine