⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2815614 | 0.71 | — | — | |
| Methylisothiocyanate SCHEMBL27880816 | 0.67 | — | — | |
| Methylisothiocyanate SCHEMBL3152 | 0.67 | — | — | |
| Methylisothiocyanate SCHEMBL29112077 | 0.64 | — | — | |
| Methylisothiocyanate SCHEMBL28258797 | 0.64 | — | — | |
| SCHEMBL36355 | 0.59 | — | — | |
| Methylisothiocyanate SCHEMBL8675064 | 0.58 | — | — | |
| SCHEMBL8909350 | 0.58 | — | — | |
| Benzene SCHEMBL28224994 | 0.58 | ALDH1A1 (0.75) | — | |
| Methylisothiocyanate SCHEMBL6465727 | 0.56 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0885251-A1 | SUBSTITUTED POLYTHIOPHENES, PROCESSES FOR THEIR PREPARATION AND THEIR USE | BASF AKTIENGESELLSCHAFT (DE) | 1998-12-23 | — | — | EP | disclosed |
| WO-1997032914-A1 | SUBSTITUTED POLYTHIOPHENES, PROCESSES FOR THEIR PREPARATION AND THEIR USE | BASF AKTIENGESELLSCHAFT (DE) | 1997-09-12 | — | — | WO | disclosed |