Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.74 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.74 |
| ▸ | TSHR | P16473 | 1/20 | 0.74 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.46 |
| ▸ | CES2 | O00748 | 1/20 | 0.45 |
| ▸ | CES1 | P23141 | 1/20 | 0.45 |
| ▸ | SLC6A2 | P23975 | 1/20 | 0.45 |
| ▸ | SLC6A4 | P31645 | 1/20 | 0.45 |
| ▸ | SLC6A3 | Q01959 | 1/20 | 0.45 |
| ▸ | CYP1A2 | P05177 | 4/20 | 0.42 |
| ▸ | CYP3A4 | P08684 | 4/20 | 0.42 |
| ▸ | CYP2D6 | P10635 | 4/20 | 0.42 |
| ▸ | CYP2C9 | P11712 | 3/20 | 0.42 |
| ▸ | CYP2C19 | P33261 | 3/20 | 0.42 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.42 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.42 |
| ▸ | CALM1 | P0DP23 | 1/20 | 0.41 |
| ▸ | MEN1 | O00255 | 1/20 | 0.39 |
| ▸ | HPGD | P15428 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| Benzyl Bromide SCHEMBL365150 | 0.92 | TSHR (0.70) | ALDH1A1TRPA1TSHRTDP1CES2 | |
| Benzyl Bromide SCHEMBL5757393 | 0.86 | TSHR (1.00) | ALDH1A1TRPA1TSHRTDP1CES2 | |
| SCHEMBL20389321 | 0.86 | TSHR (1.00) | ALDH1A1TRPA1TSHRTDP1CES2 | |
| Benzyl Bromide SCHEMBL1066 | 0.86 | — | — | |
| Benzyl Bromide SCHEMBL1331189 | 0.86 | — | — | |
| Benzyl Bromide SCHEMBL9000955 | 0.86 | TSHR (1.00) | ALDH1A1TRPA1TSHRTDP1CES2 | |
| Benzyl Bromide SCHEMBL5964841 | 0.86 | — | — | |
| Benzyl Bromide SCHEMBL29100126 | 0.84 | TSHR (0.74) | ALDH1A1TRPA1TSHRTDP1CES2 | |
| Benzyl Bromide SCHEMBL4313280 | 0.83 | — | — | |
| Benzyl Bromide SCHEMBL905931 | 0.83 | — | — |
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-109956946-A | A kind of method of the asymmetric hydrogenation synthesis of chiral amine of iridium catalysis pyrrolin/indoles [1,2-a] and pyrazine | 中国科学院大连化学物理研究所 | 2019-07-02 | — | — | CN | disclosed |