Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NQO1 | P15559 | 1/20 | 0.44 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.41 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.41 |
| ▸ | HPGD | P15428 | 3/20 | 0.41 |
| ▸ | HSD17B10 | Q99714 | 3/20 | 0.41 |
| ▸ | LMNA | P02545 | 1/20 | 0.40 |
| ▸ | HTT | P42858 | 1/20 | 0.40 |
| ▸ | ALOX5 | P09917 | 1/20 | 0.40 |
| ▸ | GPR84 | Q9NQS5 | 2/20 | 0.39 |
| ▸ | MEN1 | O00255 | 1/20 | 0.39 |
| ▸ | MAPT | P10636 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
| ▸ | TSHR | P16473 | 1/20 | 0.39 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.39 |
| ▸ | CASP1 | P29466 | 1/20 | 0.39 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.39 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.39 |
| ▸ | TRPM4 | Q8TD43 | 1/20 | 0.38 |
| ▸ | PKM | P14618 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| SCHEMBL13400328 | 0.92 | MEN1 (0.46) | NQO1ALDH1A1HPGDALOX5GPR84 | |
| SCHEMBL14193455 | 0.91 | MEN1 (0.52) | NQO1CYP2A6CYP1A2ALDH1A1HPGD | |
| SCHEMBL14327757 | 0.90 | ALDH1A1 (0.42) | NQO1CYP2A6CYP1A2ALDH1A1HPGD | |
| SCHEMBL14327786 | 0.87 | GPR84 (0.40) | NQO1CYP2A6CYP1A2ALDH1A1HPGD | |
| SCHEMBL14327813 | 0.83 | CYP1A2 (0.52) | NQO1CYP2A6CYP1A2ALDH1A1LMNA | |
| SCHEMBL28436429 | 0.82 | ALDH1A1 (0.44) | NQO1CYP2A6CYP1A2ALDH1A1HPGD | |
| SCHEMBL12786270 | 0.81 | NQO1 (0.46) | NQO1CYP1A2ALDH1A1HPGDHSD17B10 | |
| SCHEMBL14327814 | 0.81 | CYP1A2 (0.46) | NQO1CYP2A6CYP1A2ALDH1A1HPGD | |
| SCHEMBL18912097 | 0.81 | TRPM4 (0.54) | NQO1ALDH1A1HPGDHSD17B10ALOX5 | |
| SCHEMBL22229656 | 0.81 | CYP1A2 (0.53) | NQO1CYP2A6CYP1A2ALDH1A1HPGD |
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 |
|---|---|---|---|---|---|---|---|
| US-11664093-B2 | Extrapolative prediction of enantioselectivity enabled by computer-driven workflow, new molecular representations and machine learning | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) | 2023-05-30 | — | — | US | disclosed |