⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1228204 | 0.89 | — | — | |
| SCHEMBL11894921 | 0.80 | — | — | |
| SCHEMBL1228152 | 0.77 | ALDH1A1 (0.31) | — | |
| SCHEMBL13512645 | 0.75 | — | — | |
| SCHEMBL12057004 | 0.74 | — | — | |
| SCHEMBL11894931 | 0.65 | TSHR (0.33) | — | |
| SCHEMBL1787121 | 0.63 | — | — | |
| SCHEMBL11459973 | 0.61 | CYP1A2 (0.38) | — | |
| SCHEMBL18013323 | 0.61 | TSHR (0.43) | — | |
| SCHEMBL15963901 | 0.61 | ALDH1A1 (0.36) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-2462097-A2 | PROCESS FOR THE MANUFACTURE OF 2-PENTYN-1-OL | DSM IP Assets B.V. (NL) | 2012-06-13 | — | — | EP | disclosed |
| WO-2011015623-A2 | PROCESS FOR THE MANUFACTURE OF 2-PENTYN-1-OL | DSM IP ASSETS B.V. (NL) | 2011-02-10 | — | — | WO | disclosed |