Compound Detail
CHEMBL3401452
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COc1cc2c(cc1OC)CN(CCCCCNc1cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc1C(N)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL3401452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYMLEDQNEGJKIM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
5.09
ALogP
8
HBA
2
HBD
111.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.13 | 7.13 | 74.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 74.5 | nM | 7.13 | Displacement of [3H]-di-o-tolylguanidine from sigma 2 receptor in Sprague-Dawley... | 25752422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25752422 | 10.1016/j.bmc.2015.02.012 | Unchecked | 2 |
| 25752422 | 10.1016/j.bmc.2015.02.012 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine