Compound Detail
CHEMBL1672036
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Basic Information
| ChEMBL ID | CHEMBL1672036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSAJSQOSJKNLHZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.6
MW (Da)
3.95
ALogP
4
HBA
0
HBD
18.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.38
EC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.82 | 7.82 | 15.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 4.17 | nM | 8.38 | Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig ... | 21229979 |
| Unchecked | Ki | = | 15.3 | nM | 7.82 | Displacement of [3H]DTG from sigma 2 receptor in Wistar Hannover rat liver membr... | 21229979 |
| Unchecked | EC50 | = | 8800.0 | nM | 5.06 | Inhibition of P-gp in MDCK-MDR1 cells by calcein-AM assay | 21229979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21229979 | 10.1021/jm1013133 | Unchecked | 2 |
| 21229979 | 10.1021/jm1013133 | No relevant target | 2 |
| 21229979 | 10.1021/jm1013133 | Sigma non-opioid intracellular receptor 1 | 1 |
| 21229979 | 10.1021/jm1013133 | SK-N-SH | 1 |
Data from ChEMBL 36 via Core Engine