⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL63267 | 1.00 | — | — | |
| SCHEMBL6529750 | 1.00 | — | — | |
| Water SCHEMBL27399716 | 0.96 | — | — | |
| Urea SCHEMBL7643901 | 0.84 | OR51E2 (0.35) | — | |
| Urea SCHEMBL7643907 | 0.84 | OR51E2 (0.35) | — | |
| Thioglycolic Acid SCHEMBL27412086 | 0.80 | FFAR3 (0.32) | — | |
| Methacrylic Acid SCHEMBL27502913 | 0.78 | OR51E2 (0.33) | — | |
| SCHEMBL12152755 | 0.74 | — | — | |
| SCHEMBL22055 | 0.74 | — | — | |
| SCHEMBL27890647 | 0.74 | ALDH1A1 (0.31) | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7572786-B2 | Irritable bowel syndrome; tachykinin mediated condition such as schizophrenia, emesis, anxiety, depression, irritable bowel syndrome, circadian rhythm disturbances, pain, neurogenic inflammation, asthma, micturition disorder or nociception | JANSSEN PHARMACEUTICA, N.V. (BE) | 2009-08-11 | — | — | US | disclosed |
| EP-1578425-B1 | SUBSTITUTED 1-PIPERIDIN-3-YL-4-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS | JANSSEN PHARMACEUTICA NV (BE) | 2007-11-21 | — | — | EP | disclosed |
| US-20060252747-A1 | Substitituted 1-piperidin-3-yl-piperidin 4-yl-piperazine derivatives and their use as neurokinin auantagonists | JANSSEN PHARMACEUTICA N.V. (BE) | 2006-11-09 | — | — | US | disclosed |
| US-4388479-A | Process for producing C4 -C10 ethylene alcohols | GRYAZNOV VLADIMIR M (SU) | 1983-06-14 | — | — | US | disclosed |