⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL16469 | 0.76 | ALDH1A1 (0.41) | — | |
| SCHEMBL20087855 | 0.68 | ALDH1A1 (0.42) | — | |
| SCHEMBL14507333 | 0.65 | KDM4E (0.30) | — | |
| SCHEMBL11766500 | 0.65 | ALDH1A1 (0.32) | — | |
| SCHEMBL225438 | 0.64 | — | — | |
| SCHEMBL5449266 | 0.62 | — | — | |
| 3-Methylbutanoic Acid SCHEMBL27506740 | 0.62 | TDP1 (0.46) | — | |
| SCHEMBL6394490 | 0.62 | — | — | |
| SCHEMBL15987 | 0.62 | — | — | |
| SCHEMBL26675512 | 0.62 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2022066864-A1 | SHMT INHIBITORS | THE TRUSTEES OF PRINCETON UNIVERSITY (US) | 2022-03-31 | — | — | WO | disclosed |