Compound Detail
CHEMBL1822597
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O=[N+]([O-])c1ccc(NCCCCCCOc2cccc3c2CCCC3CCCN2CCN(C3CCCCC3)CC2)c2nonc12
Basic Information
| ChEMBL ID | CHEMBL1822597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUCRBZFQQYUTBP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
7.33
ALogP
9
HBA
1
HBD
109.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.97 | 7.97 | 10.8 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.1 | 7.1 | 78.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1133 | hr | Homo sapiens |
| T1/2 | 0.13 | hr | Homo sapiens |
| T1/2 | 0.08167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 10.8 | nM | 7.97 | Displacement of [3H]-DTG from sigma 2 receptor from rat liver in presence of pan... | 21744858 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 78.7 | nM | 7.1 | Displacement of [3H]-pentazocine from sigma 1 receptor from guinea pig brain mem... | 21744858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21744858 | 10.1021/jm200591t | BXPC-3 | 8 |
| 21744858 | 10.1021/jm200591t | ADMET | 5 |
| 24697311 | 10.1021/jm401874n | ADMET | 4 |
| 21744858 | 10.1021/jm200591t | Unchecked | 2 |
| 24697311 | 10.1021/jm401874n | MCF7 | 2 |
| 24697311 | 10.1021/jm401874n | Unchecked | 2 |
| 21744858 | 10.1021/jm200591t | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine