⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL18326354 | 0.78 | ALDH1A1 (0.39) | — | |
| SCHEMBL9827360 | 0.64 | ADORA2B (0.41) | — | |
| SCHEMBL6561465 | 0.62 | — | — | |
| SCHEMBL26474088 | 0.60 | ALDH1A1 (0.38) | — | |
| SCHEMBL9409700 | 0.54 | — | — | |
| SCHEMBL5431900 | 0.54 | TDP1 (0.49) | — | |
| SCHEMBL1390651 | 0.54 | TDP1 (0.49) | — | |
| SCHEMBL1547216 | 0.54 | TDP1 (0.49) | — | |
| SCHEMBL9409679 | 0.54 | TOP2A (0.33) | — | |
| SCHEMBL7523601 | 0.54 | TOP2A (0.42) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0440670-A1 | HETEROCYCLIC ACETYLENIC AMINES HAVING CENTRAL NERVOUS SYSTEM ACTIVITY. | UPJOHN CO (US) | 1991-08-14 | — | — | EP | disclosed |