⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9404657 | 0.67 | — | — | |
| SCHEMBL5800633 | 0.61 | CYP1A2 (0.33) | — | |
| SCHEMBL73272 | 0.56 | — | — | |
| SCHEMBL26215838 | 0.50 | — | — | |
| Pyrazine SCHEMBL9223034 | 0.41 | TSHR (0.33) | — | |
| Butadiene SCHEMBL10457929 | 0.40 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL11480793 | 0.40 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL11854764 | 0.40 | TRPA1 (0.44) | — | |
| Butadiene SCHEMBL461643 | 0.40 | — | — | |
| Butadiene SCHEMBL250 | 0.40 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8778974-B2 | Trisubstituted 1,2,4 triazoles | JANSSEN PHARMACEUTICA NV (BE) | 2014-07-15 | — | — | US | disclosed |
| EP-2257535-B1 | TRISUBSTITUTED 1,2,4-TRIAZOLES AS NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS | JANSSEN PHARMACEUTICA NV (BE) | 2013-11-06 | — | — | EP | disclosed |
| US-20100324053-A1 | TRISUBSTITUTED 1,2,4 TRIAZOLES | JANSSEN PHARMACEUTICA NV (BE) | 2010-12-23 | — | — | US | disclosed |
| EP-2257535-A1 | TRISUBSTITUTED 1, 2, 4 -TRIAZOIIES AS NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS | Janssen Pharmaceutica N.V. (BE) | 2010-12-08 | — | — | EP | disclosed |
| WO-2009115547-A1 | TRISUBSTITUTED 1, 2, 4 -TRIAZOIIES AS NICOTINIC ACETYLCHOLINE RECEPTOR MODULATORS | JANSSEN PHARMACEUTICA NV (BE) | 2009-09-24 | — | — | WO | disclosed |