⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL31698306 | 0.77 | CHRNA7 (0.34) | — | |
| SCHEMBL12413864 | 0.77 | CHRNA7 (0.34) | — | |
| SCHEMBL20279981 | 0.76 | NOS3 (0.45) | — | |
| Hydrochloric Acid SCHEMBL2518621 | 0.75 | AAK1 (0.37) | — | |
| SCHEMBL30748960 | 0.74 | ADRA2A (0.36) | — | |
| Ammonia Solution, Strong SCHEMBL2521497 | 0.74 | — | — | |
| SCHEMBL10321352 | 0.74 | ADRB2 (0.39) | — | |
| SCHEMBL10321351 | 0.74 | ADRB2 (0.39) | — | |
| SCHEMBL14848258 | 0.74 | ESR1 (0.38) | — | |
| Hydrochloric Acid SCHEMBL21358242 | 0.73 | ADRA2A (0.38) | — |
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 11 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9315498-B2 | Arlethynyl derivatives | HOFFMAN-LA ROCHE INC. (US) | 2016-04-19 | — | — | US | disclosed |
| EP-2558457-B1 | ARYLETHYNYL DERIVATIVES | HOFFMANN LA ROCHE (CH) | 2016-03-09 | — | — | EP | disclosed |
| US-20140155602-A1 | Arlethynyl Derivatives | HOFFMANN-LA ROCHE INC. (US) | 2014-06-05 | — | — | US | disclosed |
| US-8618296-B2 | Arylethynyl derivatives | HOFFMANN-LA ROCHE INC. (US) | 2013-12-31 | — | — | US | disclosed |
| US-20130274464-A1 | Arylethynyl Derivatives | F. HOFFMANN-LA ROCHE AG (CH) | 2013-10-17 | — | — | US | disclosed |
| US-8513273-B2 | Arylethynyl derivatives | HOFFMANN-LAROCHE INC. (US) | 2013-08-20 | — | — | US | disclosed |
| US-20130178456-A1 | ARYLETHYNYL DERIVATIVES | HOFFMANN-LA ROCHE INC. (US) | 2013-07-11 | — | — | US | disclosed |
| US-8420661-B2 | Arylethynyl derivatives | HOFFMANN-LA ROCHE INC. (US) | 2013-04-16 | — | — | US | disclosed |
| EP-2558457-A1 | ARYLETHYNYL DERIVATIVES | F. Hoffmann-La Roche AG (CH) | 2013-02-20 | — | — | EP | disclosed |
| WO-2011128279-A1 | ARYLETHYNYL DERIVATIVES | F. HOFFMANN-LA ROCHE AG (CH) | 2011-10-20 | — | — | WO | disclosed |
| US-20110251169-A1 | Arylethynyl derivatives | HOFFMANN-LA ROCHE, INC. | 2011-10-13 | — | — | US | disclosed |