⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL16578319 | 0.75 | — | — | |
| SCHEMBL456719 | 0.72 | — | — | |
| SCHEMBL668718 | 0.72 | — | — | |
| SCHEMBL12670255 | 0.70 | — | — | |
| Trimethylammonium SCHEMBL27511981 | 0.70 | — | — | |
| SCHEMBL7194400 | 0.69 | ALDH1A1 (0.39) | — | |
| SCHEMBL7533364 | 0.67 | — | — | |
| SCHEMBL17864370 | 0.67 | — | — | |
| Trimethylammonium SCHEMBL27529807 | 0.67 | ALDH1A1 (0.39) | — | |
| Trimethylammonium SCHEMBL27657466 | 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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-10428080-B2 | TBK/IKK inhibitor compounds and uses thereof | MERCK PATENT GMBH (DE) | 2019-10-01 | — | — | US | disclosed |