Compound Detail
CHEMBL311730
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Basic Information
| ChEMBL ID | CHEMBL311730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZVBVBMMNFIXGE-CQSZACIVSA-N |
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
2.68
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.35 | 5.96 | 447.0 | 3 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.88 | 5.88 | 1305.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.59 | 5.59 | 2590.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.2 | 5.2 | 6270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 46.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 33.3 | mL.min-1.kg-1 | Macaca |
| CL | 36.7 | mL.min-1.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 447.0 | nM | 6.35 | In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp... | 8064801 |
| D(2) dopamine receptor | Ki | = | 755.0 | nM | 6.12 | Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity s... | 20155917 |
| D(3) dopamine receptor | Ki | = | 1305.0 | nM | 5.88 | Tested for in vitro binding affinity against cloned mammalian dopamine D3 recept... | 8064801 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2590.0 | nM | 5.59 | Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT ... | 8064801 |
| D(2) dopamine receptor | Ki | = | 3884.0 | nM | 5.41 | Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity st... | 20155917 |
| D(2) dopamine receptor | Ki | = | 6270.0 | nM | 5.2 | Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioliga... | 8064801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8064801 | 10.1021/jm00043a013 | Rattus norvegicus | 9 |
| 16621936 | 10.1124/dmd.105.006619 | ADMET | 8 |
| - | 10.1016/S0960-894X(96)00618-X | Rattus norvegicus | 7 |
| 20155917 | 10.1021/jm901689v | D(2) dopamine receptor | 4 |
| 23043306 | 10.1021/jm300975f | Rattus norvegicus | 4 |
| 8064801 | 10.1021/jm00043a013 | D(2) dopamine receptor | 3 |
| 20155917 | 10.1021/jm901689v | Rattus norvegicus | 3 |
| 7636874 | 10.1021/jm00016a015 | D(2) dopamine receptor | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 8064801 | 10.1021/jm00043a013 | D(3) dopamine receptor | 1 |
| 8064801 | 10.1021/jm00043a013 | 5-hydroxytryptamine receptor 1A | 1 |
| 7636874 | 10.1021/jm00016a015 | Rattus norvegicus | 1 |
| 23043306 | 10.1021/jm300975f | Amine oxidase [flavin-containing] A | 1 |
| 23043306 | 10.1021/jm300975f | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine