Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 | P00915 | 3/20 | 0.45 |
| ▸ | CA12 | O43570 | 1/20 | 0.45 |
| ▸ | CA9 | Q16790 | 1/20 | 0.45 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.44 |
| ▸ | CES2 | O00748 | 3/20 | 0.43 |
| ▸ | CES1 | P23141 | 3/20 | 0.43 |
| ▸ | BACE1 | P56817 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.38 |
| ▸ | ESR1 | P03372 | 4/20 | 0.37 |
| ▸ | ESR2 | Q92731 | 3/20 | 0.37 |
| ▸ | CA2 | P00918 | 2/20 | 0.35 |
| ▸ | CA4 | P22748 | 2/20 | 0.35 |
| ▸ | AR | P10275 | 1/20 | 0.34 |
| ▸ | TUBB1 | Q9H4B7 | 1/20 | 0.34 |
| ▸ | MAOB | P27338 | 1/20 | 0.33 |
| ▸ | GABRA1 | P14867 | 1/20 | 0.33 |
| ▸ | GABRB2 | P47870 | 1/20 | 0.33 |
| ▸ | RAPGEF4 | Q8WZA2 | 1/20 | 0.33 |
| ▸ | MEN1 | O00255 | 1/20 | 0.33 |
| ▸ | KMT2A | Q03164 | 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 | |
|---|---|---|---|---|
| SCHEMBL156893 | 0.94 | CA1 (0.50) | CA1CA12CA9TAAR1CES2 | |
| SCHEMBL28360147 | 0.90 | CA1 (0.47) | CA1CA12CA9TAAR1CES2 | |
| Fluoride SCHEMBL31295675 | 0.90 | CA1 (0.47) | CA1CA12CA9TAAR1CES2 | |
| SCHEMBL14382042 | 0.80 | CYP3A4 (0.46) | CA1CA12CA9TAAR1CES2 | |
| SCHEMBL5511588 | 0.79 | CA1 (0.43) | CA1CA12CA9TAAR1CES2 | |
| SCHEMBL8735104 | 0.78 | ESR1 (0.50) | CA1CA12CA9TAAR1CES2 | |
| SCHEMBL29319706 | 0.77 | ABL1 (0.48) | CA1CA12CA9TAAR1CES2 | |
| SCHEMBL881046 | 0.75 | ALDH1A1 (0.45) | CA1CA12CA9TAAR1BACE1 | |
| SCHEMBL24861846 | 0.75 | ESR1 (0.44) | CA1CA12CA9TAAR1CES2 | |
| SCHEMBL19921723 | 0.75 | CYP3A4 (0.54) | BACE1ESR1ESR2TUBB1MAOB |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103819475-A | Synthetic method of sitagliptin and salt thereof | ZHEJIANG NHU CO LTD | 2014-05-28 | — | — | CN | claimed |
| CN-103819475-A | Synthetic method of sitagliptin and salt thereof | ZHEJIANG NHU CO LTD | 2014-05-28 | — | — | CN | disclosed |