Compound Detail
CHEMBL4757091
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Basic Information
| ChEMBL ID | CHEMBL4757091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZGRWUVRERGUHA-XLLULMRDSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
3.26
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic CHEMBL1927 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Bel7402/5-FU CHEMBL4483230 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| HGC-27 CHEMBL1075463 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 200.0 | nM | 6.7 | Inhibition of TrxR in human BEL-7402/5-FU cells by colorimetric assay | 33026807 |
| Bel-7402 | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human Bel-7402 cells assessed as reduction in cell viabilit... | 33026807 |
| Bel7402/5-FU | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human BEL-7402/5-FU cells assessed as reduction in cell via... | 33026807 |
| HepG2 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 33026807 |
| HCT-116 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33026807 |
| HGC-27 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human HGC-27 cells assessed as reduction in cell viability ... | 33026807 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33026807 | 10.1021/acs.jnatprod.0c00599 | Bel7402/5-FU | 12 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | Bel-7402 | 2 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | HGC-27 | 2 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | Unchecked | 2 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | Thioredoxin reductase 1, cytoplasmic | 2 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | HepG2 | 1 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | HCT-116 | 1 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | MAP kinase p38 | 1 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | Serine/threonine-protein kinase AKT | 1 |
| 33026807 | 10.1021/acs.jnatprod.0c00599 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine