Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.56 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.45 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.45 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.42 |
| ▸ | MEN1 | O00255 | 2/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.42 |
| ▸ | HTT | P42858 | 1/20 | 0.42 |
| ▸ | DRD2 | P14416 | 1/20 | 0.37 |
| ▸ | DRD4 | P21917 | 1/20 | 0.37 |
| ▸ | DRD3 | P35462 | 1/20 | 0.37 |
| ▸ | CHRNA7 | P36544 | 1/20 | 0.37 |
| ▸ | SLC6A2 | P23975 | 1/20 | 0.35 |
| ▸ | SLC6A4 | P31645 | 1/20 | 0.35 |
| ▸ | SLC6A3 | Q01959 | 1/20 | 0.35 |
| ▸ | CTSL | P07711 | 1/20 | 0.35 |
| ▸ | KEAP1 | Q14145 | 2/20 | 0.35 |
| ▸ | NFE2L2 | Q16236 | 2/20 | 0.35 |
| ▸ | ACHE | P22303 | 1/20 | 0.35 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.35 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.35 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL24016989 | 0.91 | CYP2C19 (0.52) | ALDH1A1CYP3A4CYP2C19CYP1A2SLC6A2 | |
| SCHEMBL24017117 | 0.91 | CYP2C19 (0.52) | ALDH1A1CYP3A4CYP2C19CYP1A2SLC6A2 | |
| SCHEMBL24017005 | 0.89 | CYP3A4 (0.54) | ALDH1A1CYP3A4CYP2C19CHRNA7KEAP1 | |
| SCHEMBL31391931 | 0.78 | CYP3A4 (0.40) | ALDH1A1CYP3A4CYP2C19CYP1A2SLC6A2 | |
| SCHEMBL18925496 | 0.78 | ACHE (0.56) | ALDH1A1CYP3A4CYP2C19MEN1KMT2A | |
| Dimethylamine SCHEMBL9773240 | 0.78 | ALDH1A1 (0.81) | ALDH1A1CYP3A4CYP2C19CYP1A2MEN1 | |
| SCHEMBL19598151 | 0.77 | SLC6A2 (0.49) | ALDH1A1CYP3A4CYP2C19CYP1A2MEN1 | |
| SCHEMBL15989866 | 0.77 | SLC6A2 (0.49) | ALDH1A1CYP3A4CYP2C19CYP1A2MEN1 | |
| SCHEMBL15989515 | 0.77 | SLC6A2 (0.49) | ALDH1A1CYP3A4CYP2C19CYP1A2MEN1 | |
| SCHEMBL27251934 | 0.77 | ALDH1A1 (0.68) | ALDH1A1CYP3A4CYP2C19CYP1A2MEN1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2021223156-A1 | DIBORON GLYCOL ESTER, PREPARATION METHOD THEREFOR, INTERMEDIATE THEREOF, AND APPLICATION THEREOF | 中国科学院上海有机化学研究所 | 2021-11-11 | — | — | WO | disclosed |