Compound Detail
CHEMBL260778
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O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
Basic Information
| ChEMBL ID | CHEMBL260778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCXHKIXFOKNDLD-WPTTZPOMSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
405.3
MW (Da)
1.67
ALogP
9
HBA
5
HBD
187.7
PSA (Ų)
0.15
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.58
EC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.58 | 5.78 | 26.0 | 4 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 5.74 | 5.74 | 1840.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 26.0 | nM | 7.58 | Inhibition of HIV1 integrase using labelled U5A/U5B double stranded DNA substrat... | 18351727 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA | 18351727 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 1840.0 | nM | 5.74 | Inhibition of aldose reductase | 20071057 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of HIV1 integrase strand transfer activity using labelled oligonucleo... | 18351727 |
| Human immunodeficiency virus 1 | EC50 | = | 39000.0 | nM | 4.41 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... | 18351727 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 54700.0 | nM | 4.26 | Inhibition of HIV1 integrase using labelled oligonucleotide substrate in presenc... | 18351727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18351727 | 10.1021/jm7011134 | Human immunodeficiency virus type 1 integrase | 6 |
| 18351727 | 10.1021/jm7011134 | Unchecked | 1 |
| 18351727 | 10.1021/jm7011134 | MT4 | 1 |
| 18351727 | 10.1021/jm7011134 | Human immunodeficiency virus 1 | 1 |
| 18351727 | 10.1021/jm7011134 | Albumin | 1 |
| 20071057 | 10.1016/j.ejmech.2009.12.007 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine