⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11060532 | 0.80 | — | — | |
| SCHEMBL11056585 | 0.75 | ALDH1A1 (0.32) | — | |
| SCHEMBL11063091 | 0.75 | LMNA (0.38) | — | |
| SCHEMBL324572 | 0.75 | ALDH1A1 (0.39) | — | |
| SCHEMBL15569997 | 0.70 | ALDH1A1 (0.33) | — | |
| SCHEMBL16914742 | 0.70 | MAPK1 (0.40) | — | |
| SCHEMBL11056440 | 0.70 | — | — | |
| SCHEMBL10538165 | 0.68 | ALDH1A1 (0.32) | — | |
| SCHEMBL5146958 | 0.67 | TDP1 (0.32) | — | |
| SCHEMBL7875855 | 0.67 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2009020798-A1 | METHODS FOR PERFORMING ELECTROCHEMICAL NITRATION REACTIONS | BATTELLE ENERGY ALLIANCE, LLC (US) | 2009-02-12 | — | — | WO | claimed |
| WO-2009020798-A1 | METHODS FOR PERFORMING ELECTROCHEMICAL NITRATION REACTIONS | BATTELLE ENERGY ALLIANCE, LLC (US) | 2009-02-12 | — | — | WO | disclosed |
| US-4448587-A | ALKYL NITRATES AND ALKOXYALKYL NITRATES AS ADDITIVES | ETHYL CORPORATION (US) | 1984-05-15 | — | — | US | disclosed |