Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | GRM5 | P41594 | 1/20 | 0.43 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.40 |
| ▸ | CYP1A1 | P04798 | 1/20 | 0.35 |
| ▸ | CYP1B1 | Q16678 | 1/20 | 0.35 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.35 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.35 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.35 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.35 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.35 |
| ▸ | MAOA | P21397 | 1/20 | 0.35 |
| ▸ | ACHE | P22303 | 1/20 | 0.35 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.35 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.35 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.35 |
| ▸ | HTR1B | P28222 | 3/20 | 0.33 |
| ▸ | ABCG2 | Q9UNQ0 | 1/20 | 0.33 |
| ▸ | SLC6A2 | P23975 | 1/20 | 0.33 |
| ▸ | SLC6A4 | P31645 | 1/20 | 0.33 |
| ▸ | SLC6A3 | Q01959 | 1/20 | 0.33 |
| ▸ | MRGPRX4 | Q96LA9 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL15441267 | 0.76 | CYP2A6 (0.66) | CYP2A6CYP1A1CYP1B1CYP2C9KDM4E | |
| SCHEMBL506960 | 0.72 | CYP2A6 (0.71) | CYP2A6CYP2C9KDM4ECYP3A4CYP2D6 | |
| SCHEMBL96525 | 0.72 | CYP2A6 (0.46) | GRM5CYP2A6CYP2C9KDM4ECYP3A4 | |
| SCHEMBL891207 | 0.70 | DYRK1A (0.48) | CYP2A6CYP2C9KDM4ECYP3A4CYP2D6 | |
| SCHEMBL30646399 | 0.70 | DYRK1A (0.48) | CYP2A6CYP2C9KDM4ECYP3A4CYP2D6 | |
| Phenylacetylene SCHEMBL4297769 | 0.69 | — | — | |
| Phenylacetylene SCHEMBL1331558 | 0.69 | — | — | |
| Phenylacetylene SCHEMBL1331398 | 0.69 | — | — | |
| Phenylacetylene SCHEMBL4884 | 0.69 | — | — | |
| Phenylacetylene SCHEMBL1331408 | 0.69 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-104945389-B | A kind of mountain ketone colour contamination ketone compounds and its preparation method and application | 中国科学院上海药物研究所 | 2018-04-13 | — | — | CN | disclosed |