Compound Detail
CHEMBL4636822
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Basic Information
| ChEMBL ID | CHEMBL4636822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLSFNUQSKVOFIW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.86
ALogP
5
HBA
1
HBD
84.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.58
Ki 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.05 | 7.05 | 89.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 89.0 | nM | 7.05 | Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) i... | 32435401 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 250.0 | nM | 6.6 | Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... | 32435401 |
| MCF7 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 32435401 |
| Caco-2 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human Caco2 cells assessed as reduction in cell viability a... | 32435401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435401 | 10.1021/acsmedchemlett.9b00661 | MCF7 | 3 |
| 32435401 | 10.1021/acsmedchemlett.9b00661 | HFF-1 | 2 |
| 32435401 | 10.1021/acsmedchemlett.9b00661 | Sigma non-opioid intracellular receptor 1 | 1 |
| 32435401 | 10.1021/acsmedchemlett.9b00661 | Sigma intracellular receptor 2 | 1 |
| 32435401 | 10.1021/acsmedchemlett.9b00661 | No relevant target | 1 |
| 32435401 | 10.1021/acsmedchemlett.9b00661 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine