⚠ 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 | |
|---|---|---|---|---|
| Ether SCHEMBL21694133 | 0.91 | ALDH1A1 (0.37) | — | |
| Ether SCHEMBL8068700 | 0.86 | ALDH1A1 (0.33) | — | |
| Ether SCHEMBL8838425 | 0.83 | ALDH1A1 (0.32) | — | |
| Ether SCHEMBL1766220 | 0.83 | ALDH1A1 (0.35) | — | |
| Propene SCHEMBL27742768 | 0.83 | TDP1 (0.31) | — | |
| Ether SCHEMBL599650 | 0.83 | — | — | |
| Ether SCHEMBL1001468 | 0.83 | ALDH1A1 (0.35) | — | |
| Propene SCHEMBL878288 | 0.83 | TDP1 (0.31) | — | |
| Ether SCHEMBL11553833 | 0.81 | TSHR (0.44) | — | |
| Ether SCHEMBL15389274 | 0.80 | ALDH1A1 (0.33) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-102906059-A | Process for producing a t-butyl phenol from a C4 raffinate stream | SI GROUP INC | 2013-01-30 | — | — | CN | disclosed |