Compound Detail
CHEMBL272551
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Basic Information
| ChEMBL ID | CHEMBL272551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLBMBKATZISMKR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
2.19
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.55 | 7.55 | 28.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.06 | 7.06 | 87.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 64.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 150.0 | uL.min-1.(10^6cells)-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 | = | 28.4 | nM | 7.55 | Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea... | 23680866 |
| Unchecked | Ki | = | 87.1 | nM | 7.06 | Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran... | 23680866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23680866 | 10.1016/j.ejmech.2013.04.013 | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 18039570 | 10.1016/j.bmcl.2007.11.038 | Plasmodium falciparum | 1 |
| 23680866 | 10.1016/j.ejmech.2013.04.013 | Sigma non-opioid intracellular receptor 1 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine