⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL29127374 | 0.83 | BBOX1 (0.35) | — | |
| SCHEMBL28801712 | 0.83 | BBOX1 (0.35) | — | |
| Hydrochloric Acid SCHEMBL28762594 | 0.83 | BBOX1 (0.35) | — | |
| SCHEMBL29013608 | 0.81 | LTA4H (0.46) | — | |
| Acetic Acid SCHEMBL14764595 | 0.74 | CES2 (0.42) | — | |
| Phosphoric Acid SCHEMBL28483871 | 0.74 | CA2 (0.52) | — | |
| Propiolic Acid SCHEMBL15344642 | 0.73 | ALDH1A1 (0.33) | — | |
| Biphenyl SCHEMBL48536 | 0.71 | ALDH1A1 (0.60) | — | |
| Biphenyl SCHEMBL184469 | 0.71 | ALDH1A1 (0.60) | — | |
| Naphthalene SCHEMBL5474809 | 0.71 | CYP2A6 (0.53) | — |
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-106061266-A | Herbicidal composition, a method for its preparation and the use thereof | 江苏龙灯化学有限公司 | 2016-10-26 | — | — | CN | disclosed |