⚠ 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 | |
|---|---|---|---|---|
| Myristic Acid SCHEMBL28656242 | 0.97 | GPR84 (0.94) | — | |
| Hexanoate SCHEMBL7078304 | 0.97 | AKR1B1 (0.89) | — | |
| Palmitic Acid SCHEMBL27513709 | 0.97 | GPR84 (0.94) | — | |
| Dodecanoate SCHEMBL27496427 | 0.97 | GPR84 (0.94) | — | |
| Stearic Acid SCHEMBL20658928 | 0.97 | GPR84 (0.94) | — | |
| Hexanoate SCHEMBL1330703 | 0.97 | — | — | |
| Hexanoate SCHEMBL29695652 | 0.97 | — | — | |
| Adipic Acid SCHEMBL2065667 | 0.97 | AKR1B1 (1.00) | — | |
| Adipic Acid SCHEMBL31546519 | 0.97 | AKR1B1 (1.00) | — | |
| Hexanoate SCHEMBL4619316 | 0.97 | AKR1B1 (1.00) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-5049630-A | Food and beverage container, polycarbonyls | SHELL OIL COMPANY (US) | 1991-09-17 | — | — | US | disclosed |
| EP-0440293-A1 | Polymer compositions | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 1991-08-07 | — | — | EP | disclosed |