⚠ 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 | |
|---|---|---|---|---|
| Pentane SCHEMBL5002716 | 0.96 | — | — | |
| Pentane SCHEMBL10523678 | 0.92 | TSHR (0.54) | — | |
| Pentane SCHEMBL968651 | 0.91 | — | — | |
| Hexane SCHEMBL28579709 | 0.91 | TSHR (0.58) | — | |
| Pentane SCHEMBL11737194 | 0.87 | TSHR (0.58) | — | |
| Hexane SCHEMBL2911057 | 0.87 | TSHR (0.54) | — | |
| Pentane SCHEMBL2984847 | 0.86 | — | — | |
| Heptane SCHEMBL11155553 | 0.84 | TSHR (0.61) | — | |
| Pentane SCHEMBL9828437 | 0.84 | — | — | |
| Hexane SCHEMBL4330650 | 0.82 | TSHR (0.58) | — |
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-0444441-B1 | Minimizing eluate band widths in liquid chromatography | HEWLETT PACKARD CO (US) | 1996-09-25 | — | — | EP | disclosed |
| EP-0444441-A2 | Minimizing eluate band widths in liquid chromatography | Hewlett-Packard Company (US) | 1991-09-04 | — | — | EP | disclosed |