⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL14192830 | 1.00 | — | — | |
| SCHEMBL13680147 | 0.80 | — | — | |
| SCHEMBL10763335 | 0.78 | — | — | |
| SCHEMBL10850432 | 0.75 | — | — | |
| SCHEMBL10850437 | 0.75 | — | — | |
| SCHEMBL8030285 | 0.74 | PTPN1 (0.33) | — | |
| SCHEMBL24493848 | 0.72 | — | — | |
| SCHEMBL4590093 | 0.70 | — | — | |
| SCHEMBL2820698 | 0.70 | — | — | |
| SCHEMBL2822016 | 0.70 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| US-6730803-B2 | PRODUCTION METHOD OF A BETA -KETO ESTER COMPOUND OF CLAIM 1, WHICH COMPRISES CONDENSATION OF A 2-CYANO-2,2-DIMETHYLACETATE SOLUTION TO GIVE 2-CYANO-2,2- DIMETHYLACETATE OF THE FORMULA (II), AND CONDENSATION THEREOF | SUMIKA FINE CHEMICALS CO., LTD. (JP) | 2004-05-04 | — | — | US | disclosed |
| US-20030144533-A1 | Synthetic intermediate for epothilone derivative and production method thereof | SUMIKA FINE CHEMICALS CO., LTD. (JP) | 2003-07-31 | — | — | US | disclosed |