⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9613580 | 0.82 | — | — | |
| SCHEMBL1374641 | 0.67 | — | — | |
| SCHEMBL6340609 | 0.67 | — | — | |
| SCHEMBL7765854 | 0.63 | — | — | |
| Water SCHEMBL9594358 | 0.62 | — | — | |
| SCHEMBL12168207 | 0.59 | — | — | |
| SCHEMBL14427919 | 0.59 | ALDH1A1 (0.38) | — | |
| SCHEMBL12332006 | 0.59 | ALDH1A1 (0.38) | — | |
| SCHEMBL136351 | 0.55 | — | — | |
| SCHEMBL127435 | 0.55 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| JP-56122322-A | — | — | None | — | — | JP | disclosed |
| US-20100215585-A1 | DYES AND PRECURSORS AND CONJUGATES THEREOF | BETH ISRAEL DEACONESS MEDICAL CENTER, INC. | 2010-08-26 | — | — | US | disclosed |
| WO-2008017074-A2 | DYES AND PRECURSORS AND CONJUGATES THEREOF | BETH ISRAEL DEACONESS MEDICAL CENTER, INC. (US) | 2008-02-07 | — | — | WO | disclosed |
| JP-S56122322-A | METHYLENECYCLOHEXENOL DERIVATIVE AND PERFUMING OR FLAVORING COMPOSITION THEREOF | TORAY IND INC | 1981-09-25 | — | — | JP | disclosed |