⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL21899926 | 0.82 | — | — | |
| SCHEMBL26300796 | 0.76 | GRIK1 (0.31) | — | |
| SCHEMBL21264208 | 0.76 | GRIK1 (0.31) | — | |
| SCHEMBL29335777 | 0.74 | — | — | |
| SCHEMBL385963 | 0.74 | — | — | |
| SCHEMBL19445841 | 0.74 | SLC6A4 (0.37) | — | |
| SCHEMBL22773688 | 0.74 | ALDH1A1 (0.41) | — | |
| SCHEMBL22773689 | 0.74 | ALDH1A1 (0.41) | — | |
| SCHEMBL20243632 | 0.71 | — | — | |
| SCHEMBL4162488 | 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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5929094-A | NOVEL 3-((SUBSTITUTED) HETEROCYCLE),6-(SUBSTITUTED PHENYL)-1-OXASPIRO(4.4)NONANE DERIVATIVES; ANTAGONIZING THE EFFECT OF SUBSTANCE P BY ADMINISTERING TO BLOCK NEUROKININ-1 RECEPTORS; TREATING INFLAMMATION, MIGRAINE, EMESIS AND ASTHMA | MERCK & CO., INC. (US) | 1999-07-27 | — | — | US | disclosed |