⚠ 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 | |
|---|---|---|---|---|
| Methylamine SCHEMBL4819184 | 0.87 | — | — | |
| SCHEMBL632201 | 0.84 | — | — | |
| Methyl Alcohol SCHEMBL21630012 | 0.82 | — | — | |
| Ammonia Solution, Strong SCHEMBL28823448 | 0.82 | — | — | |
| Ethylene SCHEMBL28883508 | 0.79 | — | — | |
| SCHEMBL10913951 | 0.76 | MAP4K4 (0.43) | — | |
| SCHEMBL16390982 | 0.75 | — | — | |
| Acetic Acid SCHEMBL9941297 | 0.74 | KMO (0.47) | — | |
| Boric Acid SCHEMBL8755222 | 0.73 | HSD17B1 (0.40) | — | |
| Pyridine SCHEMBL102868 | 0.71 | ASIC3 (0.47) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-20130012485-A1 | ORGANIC COMPOUNDS | NOVARTIS AG (CH) | 2013-01-10 | — | — | US | disclosed |
| EP-2124913-A1 | 1-AMINOMETHYL- L- PHENYL- CYCLOHEXANE DERIVATIVES AS DDP-IV INHIBITORS | Novartis AG (CH) | 2009-12-02 | — | — | EP | disclosed |
| WO-2008077597-A1 | 1-AMINOMETHYL- L- PHENYL- CYCLOHEXANE DERIVATIVES AS DDP-IV INHIBITORS | NOVARTIS AG (CH) | 2008-07-03 | — | — | WO | disclosed |