Compound Detail
CHEMBL480283
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O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL480283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDVRUDXLQBVIKP-HQHREHCSSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
332.3
MW (Da)
-2.24
ALogP
10
HBA
7
HBD
177.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
EC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human recombinant AKR1B1 expressed in Escherichia coli using DL-gl... | 24341381 |
| Human immunodeficiency virus 1 | IC50 | = | 80000.0 | nM | 4.1 | Compound was tested for anti-HIV activity in cell culture assay expressed as IC5... | - |
| Human immunodeficiency virus 1 | EC50 | = | 100000.0 | nM | 4.0 | Anti-HIV activity in cell culture assay expressed as EC50 values. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24341381 | 10.1021/jm401311d | Aldo-keto reductase family 1 member B1 | 3 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 3 |
| 24613627 | 10.1016/j.bmc.2014.02.014 | Genome polyprotein | 2 |
| 24613627 | 10.1016/j.bmc.2014.02.014 | Neuraminidase | 2 |
| 24341381 | 10.1021/jm401311d | No relevant target | 2 |
| 15844943 | 10.1021/np0497245 | ADMET | 2 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| 24341381 | 10.1021/jm401311d | Aldo-keto reductase family 1 member B10 | 1 |
| 24341381 | 10.1021/jm401311d | Aldo-keto reductase family 1 member A1 | 1 |
| 15844943 | 10.1021/np0497245 | Plasmodium falciparum | 1 |
| 15844943 | 10.1021/np0497245 | Babesia gibsoni | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Unchecked | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C, PKC; classical/novel | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C (PKC) | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine