Compound Detail
CHEMBL3355375
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Basic Information
| ChEMBL ID | CHEMBL3355375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXHIDGAREGGPBO-SANMLTNESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
6.39
ALogP
4
HBA
1
HBD
35.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.91
EC50 1 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.91 | 6.91 | 122.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.82 | 6.82 | 152.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 5.87 | 5.87 | 1340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 122.0 | nM | 6.91 | Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain mem... | 25462276 |
| Unchecked | Ki | = | 152.0 | nM | 6.82 | Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence... | 25462276 |
| ATP-dependent translocase ABCB1 | EC50 | = | 1340.0 | nM | 5.87 | Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM ass... | 25462276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25462276 | 10.1016/j.ejmech.2014.11.001 | Unchecked | 2 |
| 25462276 | 10.1016/j.ejmech.2014.11.001 | ATP-dependent translocase ABCB1 | 1 |
| 25462276 | 10.1016/j.ejmech.2014.11.001 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine