Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP1A2 | P05177 | 2/20 | 0.40 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.40 |
| ▸ | CA2 | P00918 | 2/20 | 0.40 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.40 |
| ▸ | MPO | P05164 | 1/20 | 0.40 |
| ▸ | ADORA3 | P0DMS8 | 1/20 | 0.40 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.40 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.40 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.40 |
| ▸ | PLOD2 | O00469 | 1/20 | 0.38 |
| ▸ | PLOD3 | O60568 | 1/20 | 0.38 |
| ▸ | PLOD1 | Q02809 | 1/20 | 0.38 |
| ▸ | P2RX7 | Q99572 | 3/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.34 |
| ▸ | POLB | P06746 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.34 |
| ▸ | TLR7 | Q9NYK1 | 1/20 | 0.34 |
| ▸ | MEN1 | O00255 | 2/20 | 0.33 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.33 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| SCHEMBL181090 | 0.84 | — | — | |
| Water SCHEMBL28330914 | 0.82 | — | — | |
| Trimethylammonium SCHEMBL27540821 | 0.75 | CA2 (0.43) | CYP1A2CYP3A4CA2KDM4ECYP2C19 | |
| Trifluoroacetic Acid SCHEMBL8138931 | 0.71 | PLOD2 (0.40) | KDM4EPLOD2PLOD3PLOD1ALDH1A1 | |
| Pyrazine SCHEMBL27913358 | 0.71 | CYP1A2 (0.62) | CYP1A2CYP3A4CA2KDM4EMPO | |
| Pyrazine SCHEMBL2649926 | 0.71 | KDM4E (0.48) | CYP1A2CYP3A4KDM4EMPOADORA3 | |
| O-Xylene SCHEMBL28259486 | 0.70 | PDK1 (0.45) | KDM4EP2RX7ALDH1A1MEN1KMT2A | |
| SCHEMBL7817332 | 0.69 | CYP1A2 (0.47) | CYP1A2CYP3A4KDM4EMPOADORA3 | |
| SCHEMBL29217724 | 0.69 | — | — | |
| SCHEMBL1620535 | 0.67 | KMT2A (0.51) | KDM4EPOLBSMN1; SMN2KMT2AMAPT |
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-101973997-B | Method for preparing sitagliptin phosphate side chain | UNIV ZHEJIANG | 2012-06-06 | — | — | CN | disclosed |
| CN-101973997-A | Method for preparing sitagliptin phosphate side chain | UNIV ZHEJIANG | 2011-02-16 | — | — | CN | disclosed |