⚠ 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 | |
|---|---|---|---|---|
| Hexane SCHEMBL15911551 | 0.87 | TSHR (0.37) | — | |
| Acetonitrile SCHEMBL15092908 | 0.87 | APLNR (0.33) | — | |
| Acetonitrile SCHEMBL16267560 | 0.87 | APLNR (0.33) | — | |
| Acetonitrile SCHEMBL28516249 | 0.87 | — | — | |
| Acetonitrile SCHEMBL15092655 | 0.87 | APLNR (0.33) | — | |
| Acetonitrile SCHEMBL9936942 | 0.87 | APLNR (0.33) | — | |
| Acetonitrile SCHEMBL16267901 | 0.87 | APLNR (0.33) | — | |
| Acetonitrile SCHEMBL522737 | 0.87 | — | — | |
| Acetonitrile SCHEMBL89046 | 0.87 | — | — | |
| Acetonitrile SCHEMBL4448760 | 0.87 | APLNR (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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-116413345-A | Method for determining glyceride components in Kanglite | 上海济煜医药科技有限公司 | 2023-07-11 | — | — | CN | disclosed |
| US-6261814-B1 | MIXING PURIFIED, BIOLOGICALLY-DERIVED REDUCTASE FROM NOCARDIA SPECIES WITH CARBOXYLIC ACID OR DERIVATIVE; PRODUCTION OF VANILLIN FROM VANILLIC ACID | UNIVERSITY OF IOWA RESEARCH FOUNDATION | 2001-07-17 | — | — | US | disclosed |
| WO-1998040472-A2 | CARBOXYLIC ACID REDUCTASE, AND METHODS OF USING SAME | UNIVERSITY OF IOWA RESEARCH FOUNDATION (US) | 1998-09-17 | — | — | WO | disclosed |
| US-5795759-A | Carboxylic acid reductase, and methods of using same | THE UNIVERSITY OF IOWA RESEARCH FOUNDATION (US) | 1998-08-18 | — | — | US | disclosed |