⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 | |
|---|---|---|---|---|
| SCHEMBL411648 | 0.81 | BACE1 (0.40) | — | |
| SCHEMBL2858880 | 0.74 | BACE1 (0.35) | — | |
| SCHEMBL25634579 | 0.70 | PTPN1 (0.32) | — | |
| SCHEMBL29181819 | 0.69 | BACE1 (0.37) | — | |
| SCHEMBL21428297 | 0.66 | PTPN1 (0.41) | — | |
| SCHEMBL12025584 | 0.66 | DPP4 (0.37) | — | |
| SCHEMBL898657 | 0.65 | PTPN1 (0.44) | — | |
| SCHEMBL30167913 | 0.65 | PTPN1 (0.44) | — | |
| SCHEMBL3734917 | 0.64 | DPP4 (0.38) | — | |
| SCHEMBL3722145 | 0.63 | PTPN1 (0.38) | — |
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-20210123080-A1 | METHOD FOR BIOCATALYTIC SYNTHESIS OF SITAGLIPTIN AND INTERMEDIATE THEREOF | CHINA FORTUNE WAY COMPANY (CN) | 2021-04-29 | — | — | US | disclosed |