Compound Detail
CHEMBL5179198
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Basic Information
| ChEMBL ID | CHEMBL5179198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCBKRGDPGXQWHV-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
4.53
ALogP
4
HBA
0
HBD
29.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.46
IC50 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.46 | 8.46 | 3.5 | 2 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.78 | 6.7667 | 166.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 309.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 69.3 | mL.min-1.kg-1 | Homo sapiens |
| CL | 149.8 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.018 | - | Homo sapiens |
| Fu | 0.171 | - | Mus musculus |
| Fu | 0.022 | - | Homo sapiens |
| Fu | 0.088 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane | 36283180 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 3.467 | nM | 8.46 | Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane | 36283180 |
| D(4) dopamine receptor | IC50 | = | 165.96 | nM | 6.78 | Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... | 35151866 |
| D(4) dopamine receptor | Ki | = | 166.1 | nM | 6.78 | Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... | 35151866 |
| D(4) dopamine receptor | Ki | = | 175.0 | nM | 6.76 | Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane | 36283180 |
| D(4) dopamine receptor | Ki | = | 173.78 | nM | 6.76 | Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane | 36283180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35151866 | 10.1016/j.bmcl.2022.128615 | ADMET | 4 |
| 36283180 | 10.1016/j.ejmech.2022.114840 | ADMET | 4 |
| 35151866 | 10.1016/j.bmcl.2022.128615 | D(4) dopamine receptor | 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 |
| 35151866 | 10.1016/j.bmcl.2022.128615 | D(1A) dopamine receptor | 1 |
| 35151866 | 10.1016/j.bmcl.2022.128615 | D(2) dopamine receptor | 1 |
| 35151866 | 10.1016/j.bmcl.2022.128615 | D(3) dopamine receptor | 1 |
| 35151866 | 10.1016/j.bmcl.2022.128615 | D(1B) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine