⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL21584652 | 0.67 | — | — | |
| SCHEMBL19534492 | 0.66 | — | — | |
| SCHEMBL20288630 | 0.64 | — | — | |
| SCHEMBL20340839 | 0.62 | — | — | |
| SCHEMBL5465514 | 0.61 | — | — | |
| SCHEMBL22143184 | 0.61 | — | — | |
| SCHEMBL18786026 | 0.61 | NOS1 (0.30) | — | |
| SCHEMBL19618138 | 0.61 | KDM4E (0.33) | — | |
| SCHEMBL16215013 | 0.61 | KDM4E (0.33) | — | |
| SCHEMBL16983097 | 0.59 | — | — |
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-9908853-B2 | Inhibitors of peptidyl arginine deiminase (PAD) enzymes and uses thereof | THE HOSPITAL FOR SICK CHILDREN (CA) | 2018-03-06 | — | — | US | disclosed |