Compound Detail
CHEMBL3793438
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Basic Information
| ChEMBL ID | CHEMBL3793438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHIUVRDSBNUEMG-IBGZPJMESA-N |
2
Targets
6
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.45
ALogP
3
HBA
1
HBD
37.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.48
IC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 8.48 | 8.2533 | 3.3 | 3 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.36 | 7.36 | 43.6 | 2 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 135.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3137.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.035 | - | Homo sapiens |
| Fu | 0.069 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 3.3 | nM | 8.48 | Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane | 36283180 |
| D(4) dopamine receptor | Ki | = | 3.311 | nM | 8.48 | Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane | 36283180 |
| D(4) dopamine receptor | Ki | = | 15.9 | nM | 7.8 | Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expre... | 27080176 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane | 36283180 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 43.65 | nM | 7.36 | Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane | 36283180 |
| D(4) dopamine receptor | IC50 | = | 58.0 | nM | 7.24 | Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expre... | 27080176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27080176 | 10.1016/j.bmcl.2016.03.102 | D(4) dopamine receptor | 2 |
| 27080176 | 10.1016/j.bmcl.2016.03.102 | D(2) dopamine receptor | 2 |
| 27080176 | 10.1016/j.bmcl.2016.03.102 | Liver microsome | 2 |
| 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 |
| 27080176 | 10.1016/j.bmcl.2016.03.102 | D(1A) dopamine receptor | 1 |
| 27080176 | 10.1016/j.bmcl.2016.03.102 | D(3) dopamine receptor | 1 |
| 27080176 | 10.1016/j.bmcl.2016.03.102 | D(1B) dopamine receptor | 1 |
| 27080176 | 10.1016/j.bmcl.2016.03.102 | Molecular identity unknown | 1 |
| 27080176 | 10.1016/j.bmcl.2016.03.102 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine