⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1460886 | 0.84 | CYP2A6 (0.35) | — | |
| SCHEMBL2102041 | 0.84 | CYP2A6 (0.38) | — | |
| SCHEMBL356683 | 0.81 | CYP3A4 (0.42) | — | |
| SCHEMBL234550 | 0.81 | CYP3A4 (0.42) | — | |
| SCHEMBL16180769 | 0.80 | CYP3A4 (0.41) | — | |
| SCHEMBL4619337 | 0.80 | CYP3A4 (0.41) | — | |
| SCHEMBL1443600 | 0.78 | CYP2A6 (0.35) | — | |
| SCHEMBL1460899 | 0.76 | CYP2A6 (0.41) | — | |
| SCHEMBL5330004 | 0.73 | ESR1 (0.36) | — | |
| SCHEMBL4744273 | 0.72 | CYP3A4 (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 |
|---|---|---|---|---|---|---|---|
| JP-9235289-A | — | — | None | — | — | JP | disclosed |
| JP-H09235289-A | TERTIARY PHOSPHINE COMPOUND, TRANSITION METAL COMPLEX COMPRISING THE SAME AS LIGAND AND ITS USE | SUMITOMO CHEM CO LTD | 1997-09-09 | — | — | JP | disclosed |