⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4756277 | 0.85 | ITGB3 (0.35) | — | |
| SCHEMBL10842576 | 0.78 | — | — | |
| SCHEMBL10681177 | 0.72 | KCNA5 (0.31) | — | |
| SCHEMBL10681184 | 0.72 | KCNA5 (0.31) | — | |
| SCHEMBL16611889 | 0.70 | — | — | |
| SCHEMBL14314366 | 0.70 | — | — | |
| SCHEMBL5768296 | 0.70 | — | — | |
| SCHEMBL4559467 | 0.70 | — | — | |
| SCHEMBL6976367 | 0.69 | — | — | |
| SCHEMBL19839141 | 0.69 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0300657-B1 | 4-SUBSTITUTED 3-OXOBUTANOATE ESTER DERIVATIVES | MERCK & CO. INC. (US) | 1993-03-31 | — | — | EP | disclosed |
| EP-0300657-A2 | 4-substituted 3-oxobutanoate ester derivatives | MERCK & CO. INC. (US) | 1989-01-25 | — | — | EP | disclosed |