Compound Detail
CHEMBL5404387
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Basic Information
| ChEMBL ID | CHEMBL5404387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNBJWZDSDIRQRV-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
1.43
ALogP
7
HBA
2
HBD
117.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.29
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.29 | 6.29 | 508.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.67 | 5.67 | 2147.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 508.0 | nM | 6.29 | Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... | 36692906 |
| MIA PaCa-2 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human MIA PaCa-2 cells measured after 72 hrs ... | 36692906 |
| Sigma intracellular receptor 2 | Ki | = | 2147.0 | nM | 5.67 | Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected... | 36692906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36692906 | 10.1021/acs.jmedchem.2c01769 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36692906 | 10.1021/acs.jmedchem.2c01769 | Sigma intracellular receptor 2 | 1 |
| 36692906 | 10.1021/acs.jmedchem.2c01769 | MIA PaCa-2 | 1 |
| 36692906 | 10.1021/acs.jmedchem.2c01769 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine