Compound Detail
CHEMBL1830684
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Basic Information
| ChEMBL ID | CHEMBL1830684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRSQTBVQWYGFLF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1851743 |
| Active Moiety | CHEMBL1851743 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.20
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.58
EC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.27 | 6.27 | 534.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.63 | nM | 8.58 | Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane after 30 mi... | 21684636 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 534.0 | nM | 6.27 | Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain after... | 21684636 |
| Unchecked | EC50 | = | 5300.0 | nM | 5.28 | Inhibition of P-gp in dog MDCK-MDR1 cells by calcein-AM assay | 21684636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21684636 | 10.1016/j.ejmech.2011.05.057 | Unchecked | 3 |
| 21684636 | 10.1016/j.ejmech.2011.05.057 | Sigma non-opioid intracellular receptor 1 | 1 |
| 21684636 | 10.1016/j.ejmech.2011.05.057 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine