Compound Detail
CHEMBL4092369
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C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
Basic Information
| ChEMBL ID | CHEMBL4092369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQOARHMNLCWEPG-DFTUVXBYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
18
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
3.28
ALogP
10
HBA
5
HBD
151.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.31
Kd 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| ACHN CHEMBL614519 | IC50 | 6.68 | 6.35 | 210.0 | 2 |
| Peroxiredoxin-1 CHEMBL5315 | Kd | 5.74 | 5.74 | 1830.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 31.94 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 4.9 | nM | 8.31 | Inhibition of GLUT1 in human A431 cells assessed as reduction in 2-[1,2-3H]deoxy... | 28042452 |
| ACHN | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human ACHN cells assessed as reduction in cell viability me... | 31298537 |
| ACHN | IC50 | = | 960.0 | nM | 6.02 | Cytotoxicity against human ACHN cells harboring shPRDX1 gene assessed as reducti... | 31298537 |
| Peroxiredoxin-1 | Kd | = | 1830.0 | nM | 5.74 | Binding affinity to full-length human PRDX1 by surface plasmon resonance analysi... | 31298537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34251816 | 10.1021/acs.jmedchem.1c00175 | Unchecked | 31 |
| 34251816 | 10.1021/acs.jmedchem.1c00175 | ADMET | 25 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | ACHN | 17 |
| 34251816 | 10.1021/acs.jmedchem.1c00175 | Mus musculus | 12 |
| 34251816 | 10.1021/acs.jmedchem.1c00175 | HepG2 | 9 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | Peroxiredoxin-1 | 3 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | Mus musculus | 2 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | ADMET | 2 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | OS-RC-2 | 1 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | HK-2 | 1 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | 786-0 | 1 |
| 28042452 | 10.1039/C6MD00287K | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 34251816 | 10.1021/acs.jmedchem.1c00175 | Oxysterols receptor LXR-alpha | 1 |
| 29126728 | 10.1016/j.ejmech.2017.10.015 | HeLa S3 | 1 |
| 29126728 | 10.1016/j.ejmech.2017.10.015 | P388 | 1 |
| 29126728 | 10.1016/j.ejmech.2017.10.015 | B16 | 1 |
| 29126728 | 10.1016/j.ejmech.2017.10.015 | NCI-H69 | 1 |
| 29126728 | 10.1016/j.ejmech.2017.10.015 | P388/ADM | 1 |
Data from ChEMBL 36 via Core Engine