⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL10211 | 0.85 | TSHR (0.56) | — | |
| SCHEMBL28645471 | 0.82 | TSHR (0.35) | — | |
| SCHEMBL28205611 | 0.79 | GAA (0.46) | — | |
| SCHEMBL450087 | 0.78 | — | — | |
| SCHEMBL20384143 | 0.78 | TSHR (0.50) | — | |
| Butyl Alcohol SCHEMBL7906042 | 0.77 | ALDH1A1 (0.46) | — | |
| SCHEMBL7200732 | 0.77 | — | — | |
| SCHEMBL95588 | 0.77 | — | — | |
| SCHEMBL3300140 | 0.76 | TSHR (0.46) | — | |
| SCHEMBL30150833 | 0.76 | ALDH1A1 (0.53) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-116899580-A | Copper-based catalyst and preparation method and application thereof | 山东京博石油化工有限公司 | 2023-10-20 | — | — | CN | disclosed |
| US-10562839-B2 | Medium chain fatty acid esters of β-hydroxybutyrate and butanediol and compositions and methods for using same | THE J. DAVID GLADSTONE INSTITUTES (US) | 2020-02-18 | — | — | US | disclosed |