⚠ 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 | |
|---|---|---|---|---|
| Cyclohexane SCHEMBL28848118 | 0.92 | CA5A (0.40) | — | |
| Nitromethane SCHEMBL525 | 0.85 | — | — | |
| Nitromethane SCHEMBL29707679 | 0.85 | — | — | |
| Nitromethane SCHEMBL27366359 | 0.85 | — | — | |
| Cyclohexane SCHEMBL1010969 | 0.83 | TSHR (0.69) | — | |
| Nitromethane SCHEMBL4964841 | 0.81 | — | — | |
| Tetrahydrofuran SCHEMBL11688867 | 0.80 | ALDH1A1 (0.47) | — | |
| Nitromethane SCHEMBL11688663 | 0.80 | ALDH1A1 (0.47) | — | |
| Nitromethane SCHEMBL3012923 | 0.80 | — | — | |
| Nitromethane SCHEMBL1890507 | 0.80 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-1991009157-A1 | AZEOTROPE-LIKE COMPOSITIONS OF DICHLOROTRIFLUOROETHANE, CYCLOPENTANE AND OPTIONALLY NITROMETHANE | ALLIED-SIGNAL INC. (US) | 1991-06-27 | — | — | WO | disclosed |
| EP-0429451-A1 | AZEOTROPÄHNLICHE BESTANDTEILE VON DICHLORTRIFLUORÄTHAN, METHANOL UND NITROMETHAN. | ALLIED SIGNAL INC (US) | 1991-06-05 | — | — | EP | disclosed |
| WO-1989009845-A1 | AZEOTROPE-LIKE COMPOSITIONS OF DICHLOROTRIFLUOROETHANE, METHANOL AND NITROMETHANE | ALLIED-SIGNAL INC. (US) | 1989-10-19 | — | — | WO | disclosed |