⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL19829031 | 0.71 | EPHX1 (0.40) | — | |
| SCHEMBL30339970 | 0.70 | — | — | |
| SCHEMBL26052063 | 0.70 | — | — | |
| SCHEMBL26784068 | 0.69 | — | — | |
| SCHEMBL14690635 | 0.69 | — | — | |
| SCHEMBL14975473 | 0.69 | — | — | |
| SCHEMBL8791552 | 0.67 | EPHX1 (0.55) | — | |
| SCHEMBL7720524 | 0.67 | SIGMAR1 (0.32) | — | |
| SCHEMBL7883405 | 0.66 | — | — | |
| SCHEMBL24093838 | 0.65 | — | — |
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-108640921-B | Preparation method of tofacitinib citrate | 科兴生物制药股份有限公司 | 2022-07-08 | — | — | CN | disclosed |