⚠ 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 | |
|---|---|---|---|---|
| Butanone SCHEMBL9115720 | 0.86 | ALDH1A1 (0.53) | — | |
| Isobutyraldehyde SCHEMBL9115724 | 0.86 | AKR1B1 (0.32) | — | |
| Alcohol SCHEMBL28203341 | 0.85 | — | — | |
| Alcohol SCHEMBL3676193 | 0.85 | — | — | |
| Propanol SCHEMBL27720980 | 0.81 | — | — | |
| Alcohol SCHEMBL8392613 | 0.81 | — | — | |
| Propanol SCHEMBL1053367 | 0.81 | — | — | |
| Ethylene Glycol SCHEMBL4466092 | 0.81 | — | — | |
| Butane SCHEMBL292604 | 0.81 | — | — | |
| Docosanol SCHEMBL8945651 | 0.80 | TSHR (0.68) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-1094035-A | Carboxylic acid derivative contains pharmaceutical composition of these compounds and preparation method thereof | THOMAE GMBH DR K (DE) | 1994-10-26 | — | — | CN | disclosed |
| CN-1087904-A | Carboxylic acid derivative, the pharmaceutical composition that contains these compounds with and preparation method thereof | KRAL THOMAE GMBH (DE) | 1994-06-15 | — | — | CN | disclosed |
| US-4303786-A | Isonitrile derivatives of macromolecules containing hydroxyl groups | RAMOT - TEL-AVIV UNIVERSITY (IL) | 1981-12-01 | — | — | US | disclosed |