Compound Detail
CHEMBL3355363
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Basic Information
| ChEMBL ID | CHEMBL3355363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWHDWKPTRKLTOB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
5.93
ALogP
3
HBA
1
HBD
26.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.37
EC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.37 | 6.37 | 431.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.86 | 5.86 | 1396.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 5.54 | 5.54 | 2850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 431.0 | nM | 6.37 | Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain mem... | 25462276 |
| Unchecked | Ki | = | 1396.0 | nM | 5.86 | Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence... | 25462276 |
| ATP-dependent translocase ABCB1 | EC50 | = | 2850.0 | nM | 5.54 | 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