⚠ 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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL8769307 | 0.77 | — | — | |
| SCHEMBL5817551 | 0.69 | ALDH1A1 (0.36) | — | |
| Hexane SCHEMBL29287080 | 0.67 | — | — | |
| Hexane SCHEMBL29692741 | 0.67 | — | — | |
| Hexane SCHEMBL22658019 | 0.67 | — | — | |
| SCHEMBL6988033 | 0.65 | — | — | |
| Hexane SCHEMBL9443327 | 0.65 | TSHR (0.50) | — | |
| Hexane SCHEMBL27342421 | 0.65 | SPHK2 (0.63) | — | |
| Hexane SCHEMBL7755378 | 0.65 | SPHK2 (0.63) | — | |
| Hexane SCHEMBL27912520 | 0.65 | CES2 (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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| JP-2000063330-A | PRODUCTION OF ARYL ESTERS | MITSUI CHEMICALS INC | 2000-02-29 | — | — | JP | disclosed |