⚠ 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 | |
|---|---|---|---|---|
| P-Xylene SCHEMBL27930065 | 0.79 | ACHE (0.67) | — | |
| P-Xylene SCHEMBL27682563 | 0.75 | ACHE (0.89) | — | |
| P-Xylene SCHEMBL28512884 | 0.75 | ACHE (0.89) | — | |
| P-Xylene SCHEMBL8379949 | 0.75 | — | — | |
| P-Xylene SCHEMBL1508153 | 0.75 | ACHE (0.89) | — | |
| P-Xylene SCHEMBL1508156 | 0.75 | ACHE (0.89) | — | |
| SCHEMBL219074 | 0.73 | ALDH1A1 (0.58) | — | |
| SCHEMBL9445826 | 0.73 | GRM5 (0.64) | — | |
| SCHEMBL4457730 | 0.73 | GRM5 (0.64) | — | |
| SCHEMBL18050322 | 0.73 | ALDH1A1 (0.58) | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4585574-A | POSITIVE DIELECTRIC ANISOTROPY | BAYER AKTIENGESELLSCHAFT (DE) | 1986-04-29 | — | — | US | claimed |