⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL828673 | 0.96 | — | — | |
| Potassium Ion SCHEMBL3288016 | 0.92 | — | — | |
| Potassium SCHEMBL29836202 | 0.92 | — | — | |
| SCHEMBL7702370 | 0.80 | — | — | |
| SCHEMBL11659504 | 0.77 | — | — | |
| SCHEMBL99231 | 0.75 | — | — | |
| SCHEMBL28195973 | 0.75 | ALDH1A1 (0.47) | — | |
| SCHEMBL7702355 | 0.72 | — | — | |
| SCHEMBL8486814 | 0.72 | ALDH1A1 (0.44) | — | |
| SCHEMBL7538221 | 0.72 | — | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7713401-B2 | Methods for performing electrochemical nitration reactions | BATTELLE ENERGY ALLIANCE, LLC (US) | 2010-05-11 | — | — | US | disclosed |
| US-20090038953-A1 | METHODS FOR PERFORMING ELECTROCHEMICAL NITRATION REACTIONS | ENERGY, UNITED STATES DEPARTMENT OF | 2009-02-12 | — | — | US | disclosed |
| WO-2009020798-A1 | METHODS FOR PERFORMING ELECTROCHEMICAL NITRATION REACTIONS | BATTELLE ENERGY ALLIANCE, LLC (US) | 2009-02-12 | — | — | WO | disclosed |