⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL17040454 | 0.83 | — | — | |
| SCHEMBL17040498 | 0.81 | PKM (0.31) | — | |
| SCHEMBL17040486 | 0.79 | — | — | |
| SCHEMBL17037902 | 0.79 | ALDH1A1 (0.34) | — | |
| SCHEMBL17040474 | 0.79 | ATM (0.37) | — | |
| SCHEMBL17040485 | 0.77 | — | — | |
| SCHEMBL17040449 | 0.77 | — | — | |
| SCHEMBL17037913 | 0.76 | PKM (0.33) | — | |
| SCHEMBL17040499 | 0.74 | — | — | |
| SCHEMBL17037962 | 0.73 | HTR3A (0.31) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-9547009-B2 | Benzocyclooctyne compounds and uses thereof | ACADEMIA SINICA (TW) | 2017-01-17 | — | — | US | disclosed |
| US-20150241439-A1 | BENZOCYCLOOCTYNE COMPOUNDS AND USES THEREOF | ACADEMIA SINICA (TW) | 2015-08-27 | — | — | US | disclosed |