⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL963370 | 0.65 | GABRR1 (0.35) | — | |
| SCHEMBL7195117 | 0.65 | GABRR1 (0.41) | — | |
| SCHEMBL26803758 | 0.65 | LMNA (0.35) | — | |
| SCHEMBL7232483 | 0.64 | CHRNB2 (0.33) | — | |
| SCHEMBL7232489 | 0.64 | CHRNB2 (0.33) | — | |
| SCHEMBL1463307 | 0.63 | CHRNB2 (0.36) | — | |
| SCHEMBL8782091 | 0.61 | CHRNB2 (0.32) | — | |
| SCHEMBL21174854 | 0.60 | TSHR (0.49) | — | |
| SCHEMBL4257138 | 0.60 | GABRR1 (0.31) | — | |
| Iodide SCHEMBL9280300 | 0.60 | GABRR1 (0.35) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102033866-A | Method and system for checking chemical name | IBM | 2011-04-27 | — | — | CN | disclosed |
| US-20110082844-A1 | Method and apparatus of correcting chemical names | INTERNATIONAL BUSINESS MACHINES CORPORATION (US) | 2011-04-07 | — | — | US | disclosed |