Compound Detail
CHEMBL4467840
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Basic Information
| ChEMBL ID | CHEMBL4467840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTGXFMILHOZZOV-YYDJUVGSSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
401.9
MW (Da)
4.43
ALogP
4
HBA
1
HBD
39.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.6
IC50 3 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.6 | 6.58 | 251.2 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.4 | 6.395 | 398.1 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 251.19 | nM | 6.6 | Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... | 30987780 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 277.0 | nM | 6.56 | Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... | 30987780 |
| Unchecked | Ki | = | 398.11 | nM | 6.4 | Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... | 30987780 |
| Unchecked | Ki | = | 407.0 | nM | 6.39 | Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... | 30987780 |
| MDA-MB-231 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 30987780 |
| MIA PaCa-2 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell viabilit... | 30987780 |
| PANC-1 | IC50 | = | 76000.0 | nM | 4.12 | Cytotoxicity against human PANC1 cells assessed as reduction in cell viability r... | 30987780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30987780 | 10.1016/j.bmc.2019.04.012 | Unchecked | 3 |
| 30987780 | 10.1016/j.bmc.2019.04.012 | MDA-MB-231 | 3 |
| 30987780 | 10.1016/j.bmc.2019.04.012 | Sigma non-opioid intracellular receptor 1 | 2 |
| 30987780 | 10.1016/j.bmc.2019.04.012 | MDA-MB-468 | 1 |
| 30987780 | 10.1016/j.bmc.2019.04.012 | MCF-10A | 1 |
| 30987780 | 10.1016/j.bmc.2019.04.012 | A549 | 1 |
| 30987780 | 10.1016/j.bmc.2019.04.012 | PC-3 | 1 |
| 30987780 | 10.1016/j.bmc.2019.04.012 | MIA PaCa-2 | 1 |
| 30987780 | 10.1016/j.bmc.2019.04.012 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine