Compound Detail
CHEMBL5401020
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Basic Information
| ChEMBL ID | CHEMBL5401020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPBOMWKBZHYYGE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
12
PK Parameters
13
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
2.04
ALogP
7
HBA
0
HBD
84.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas.
Ki 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.75 | 5.75 | 1777.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2998.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 593.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 1.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 2.8 | mL.min-1.g-1 | Mus musculus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2252.82 | nM | Rattus norvegicus |
| Cmax | 5061.33 | nM | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.8 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 13.0 | nM | 7.89 | Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 ... | 37607512 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1777.0 | nM | 5.75 | Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in H... | 37607512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37607512 | 10.1021/acs.jmedchem.3c01060 | ADMET | 20 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | No relevant target | 4 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Sigma non-opioid intracellular receptor 1 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Unchecked | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Sigma intracellular receptor 2 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Cytochrome P450 1A2 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Cytochrome P450 2C9 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Cytochrome P450 2C19 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Cytochrome P450 2D6 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Cytochrome P450 3A4 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Neuron | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine