Compound Detail
CHEMBL3905761
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Basic Information
| ChEMBL ID | CHEMBL3905761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFOWCBUJJWGNHA-GOSISDBHSA-N |
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
5.40
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.46
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 8.46 | 8.455 | 3.5 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.28 | 7.28 | 52.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 111.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 2488.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.001 | - | Homo sapiens |
| Fu | 0.014 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane | 36283180 |
| D(4) dopamine receptor | Ki | = | 3.548 | nM | 8.45 | Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane | 36283180 |
| Unchecked | Ki | = | 6.3 | nM | 8.2 | Displacement of [3H]Spiperone from recombinant human Dopamine D4.4 receptor expr... | 28327307 |
| Unchecked | IC50 | = | 23.0 | nM | 7.64 | Displacement of [3H]Spiperone from recombinant human Dopamine D4.4 receptor expr... | 28327307 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 52.0 | nM | 7.28 | Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane | 36283180 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 52.48 | nM | 7.28 | Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane | 36283180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28327307 | 10.1016/j.bmcl.2016.10.049 | ADMET | 7 |
| 28327307 | 10.1016/j.bmcl.2016.10.049 | Unchecked | 3 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | Sigma non-opioid intracellular receptor 1 | 2 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | D(4) dopamine receptor | 2 |
Data from ChEMBL 36 via Core Engine