⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL3257035 | 0.80 | GAA (0.33) | — | |
| SCHEMBL8613903 | 0.74 | GAA (0.44) | — | |
| SCHEMBL992196 | 0.72 | NPC1 (0.33) | — | |
| SCHEMBL27435403 | 0.71 | — | — | |
| SCHEMBL8282495 | 0.71 | — | — | |
| SCHEMBL11741059 | 0.71 | ACHE (0.50) | — | |
| SCHEMBL979963 | 0.71 | ALDH1A1 (0.32) | — | |
| SCHEMBL5747611 | 0.70 | ACHE (0.48) | — | |
| SCHEMBL9420651 | 0.69 | ALDH1A1 (0.32) | — | |
| SCHEMBL12057397 | 0.68 | EPHX1 (0.37) | — |
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-107406426-A | Cyclic ureas as ROCK inhibitors | 百时美施贵宝公司 | 2017-11-28 | — | — | CN | disclosed |