⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9957680 | 0.94 | ALDH1A1 (0.39) | — | |
| SCHEMBL3898003 | 0.94 | — | — | |
| Tetrahydrofuran SCHEMBL28308429 | 0.87 | — | — | |
| SCHEMBL3951830 | 0.86 | ALDH1A1 (0.44) | — | |
| SCHEMBL974504 | 0.81 | — | — | |
| SCHEMBL21056142 | 0.78 | — | — | |
| SCHEMBL5084611 | 0.78 | — | — | |
| SCHEMBL3543735 | 0.75 | — | — | |
| SCHEMBL3542055 | 0.75 | — | — | |
| SCHEMBL3544133 | 0.75 | — | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2014102590-A1 | SUBSTITUTED PIPERIDIN-4-AMINO-TYPE COMPOUNDS AND USES THEREOF | PURDUE PHARMA L.P. (US) | 2014-07-03 | — | — | WO | disclosed |
| EP-2706995-A2 | SMALL MOLECULE INHIBITORS OF TRPA1 | B.R.A.I.N. Biotechnology Research and Information Network AG (DE) | 2014-03-19 | — | — | EP | disclosed |
| EP-2654751-A1 | PHOSPHORUS-SUBSTITUTED QUINOXALINE-TYPE PIPERIDINE COMPOUNDS AND USES THEREOF | Purdue Pharma L.P. (US) | 2013-10-30 | — | — | EP | disclosed |
| WO-2012085648-A9 | PHOSPHORUS-SUBSTITUTED QUINOXALINE-TYPE PIPERIDINE COMPOUNDS AND USES THEREOF | PURDUE PHARMA L.P. (US) | 2013-03-21 | — | — | WO | disclosed |
| WO-2012152940-A2 | SMALL MOLECULE INHIBITORS OF TRPA1 | B.R.A.I.N. BIOTECHNOLOGY RESEARCH AND INFORMATION NETWORK AG (DE) | 2012-11-15 | — | — | WO | disclosed |
| WO-2012085648-A1 | PHOSPHORUS-SUBSTITUTED QUINOXALINE-TYPE PIPERIDINE COMPOUNDS AND USES THEREOF | PURDUE PHARMA L.P. (US) | 2012-06-28 | — | — | WO | disclosed |