Compound Detail
CHEMBL5195738
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Basic Information
| ChEMBL ID | CHEMBL5195738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFXPKDVTVWXDDK-SJLPKXTDSA-N |
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
2.44
ALogP
7
HBA
0
HBD
65.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.29 | 7.29 | 51.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 34738.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 37900.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.0 | % | Mus musculus |
| CL | 6.0 | % | Rattus norvegicus |
| Cmax | 14060.98 | nM | Mus musculus |
| Cmax | 12209.96 | nM | Rattus norvegicus |
| F | 25.0 | % | Mus musculus |
| F | 54.0 | % | Rattus norvegicus |
| T1/2 | 3.8 | hr | Mus musculus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| Vd | 1.5 | L.kg-1 | Mus musculus |
| Vd | 0.5 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 51.0 | nM | 7.29 | Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in H... | 33826322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33826322 | 10.1021/acs.jmedchem.1c00244 | ADMET | 17 |
| 33826322 | 10.1021/acs.jmedchem.1c00244 | No relevant target | 3 |
| 33826322 | 10.1021/acs.jmedchem.1c00244 | Sigma intracellular receptor 2 | 2 |
| 33826322 | 10.1021/acs.jmedchem.1c00244 | Sigma non-opioid intracellular receptor 1 | 1 |
| 33826322 | 10.1021/acs.jmedchem.1c00244 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33826322 | 10.1021/acs.jmedchem.1c00244 | Mus musculus | 1 |
| 33826322 | 10.1021/acs.jmedchem.1c00244 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine