⚠ 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 | |
|---|---|---|---|---|
| Pyrrolidine SCHEMBL17377306 | 0.94 | — | — | |
| Piperidine SCHEMBL2914572 | 0.91 | ALDH1A1 (0.53) | — | |
| Piperazine SCHEMBL3344476 | 0.86 | HIF1A (0.43) | — | |
| Azetidine SCHEMBL1500479 | 0.85 | — | — | |
| Azetidine SCHEMBL22833205 | 0.85 | ALDH1A1 (0.50) | — | |
| Piperidine SCHEMBL27841820 | 0.84 | ALDH1A1 (0.45) | — | |
| Propanol SCHEMBL23149256 | 0.81 | — | — | |
| Propanol SCHEMBL3454454 | 0.81 | ALDH1A1 (0.47) | — | |
| Cyclohexane SCHEMBL868705 | 0.81 | ALDH1A1 (0.47) | — | |
| Propanol SCHEMBL3455203 | 0.81 | ALDH1A1 (0.47) | — |
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-5130309-A | Cardiovascular disorders | A. H. ROBINS COMPANY, INCORPORATED (US) | 1992-07-14 | — | — | US | disclosed |