⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL658195 | 0.79 | ALDH1A1 (0.31) | — | |
| SCHEMBL13542489 | 0.79 | ALDH1A1 (0.31) | — | |
| Hydrochloric Acid SCHEMBL8716617 | 0.78 | ALDH1A1 (0.30) | — | |
| Hydrochloric Acid SCHEMBL8713580 | 0.78 | ALDH1A1 (0.30) | — | |
| SCHEMBL13542485 | 0.72 | DHFR (0.30) | — | |
| Hydrochloric Acid SCHEMBL8713438 | 0.71 | — | — | |
| SCHEMBL8747110 | 0.70 | ALDH1A1 (0.33) | — | |
| Hydrochloric Acid SCHEMBL8717007 | 0.70 | EZH2 (0.30) | — | |
| SCHEMBL15053240 | 0.68 | ALDH1A1 (0.31) | — | |
| SCHEMBL8878018 | 0.68 | ALDH1A1 (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 |
|---|---|---|---|---|---|---|---|
| CN-103965147-B | Benzofuran derivatives | 武田药品工业株式会社 | 2016-08-24 | — | — | CN | disclosed |