⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9494894 | 1.00 | — | — | |
| SCHEMBL9854915 | 1.00 | — | — | |
| SCHEMBL9499547 | 0.97 | ALDH1A1 (0.33) | — | |
| SCHEMBL9495322 | 0.97 | ALDH1A1 (0.33) | — | |
| SCHEMBL9855548 | 0.97 | ALDH1A1 (0.33) | — | |
| SCHEMBL9496126 | 0.96 | ALDH1A1 (0.30) | — | |
| SCHEMBL9496118 | 0.96 | ALDH1A1 (0.30) | — | |
| SCHEMBL9498042 | 0.94 | HTR2C (0.31) | — | |
| SCHEMBL9855742 | 0.94 | HTR2C (0.31) | — | |
| SCHEMBL9498031 | 0.94 | HTR2C (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 |
|---|---|---|---|---|---|---|---|
| EP-0306505-B1 | ACETYLENE DERIVATIVES AS COMPONENTS OF LIQUID CRYSTAL PHASES | MERCK PATENT GmbH (DE) | 1993-03-24 | — | — | EP | disclosed |
| US-5068053-A | Liquid crystals for optical apparatus | MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) | 1991-11-26 | — | — | US | disclosed |