⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL13748209 | 0.92 | — | — | |
| SCHEMBL13749079 | 0.85 | HTT (0.33) | — | |
| SCHEMBL4070023 | 0.81 | — | — | |
| SCHEMBL4070025 | 0.80 | ALDH1A1 (0.31) | — | |
| SCHEMBL4062138 | 0.77 | HTT (0.32) | — | |
| SCHEMBL4059864 | 0.74 | PTGS2 (0.33) | — | |
| SCHEMBL4064544 | 0.73 | ALDH1A1 (0.32) | — | |
| SCHEMBL14491627 | 0.66 | THRB (0.35) | — | |
| SCHEMBL4062356 | 0.66 | ATM (0.38) | — | |
| SCHEMBL4067813 | 0.65 | PTGS1 (0.34) | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7569676-B2 | Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs | ROCHE DIAGNOSTICS OPERATIONS, INC. (US) | 2009-08-04 | — | — | US | disclosed |