⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL6915112 | 0.86 | AAK1 (0.33) | — | |
| Hydrochloric Acid SCHEMBL6922395 | 0.86 | AAK1 (0.32) | — | |
| SCHEMBL6919097 | 0.84 | CFD (0.35) | — | |
| SCHEMBL6919273 | 0.76 | SCN9A (0.35) | — | |
| SCHEMBL6920452 | 0.76 | SCN9A (0.36) | — | |
| Hydrochloric Acid SCHEMBL6916621 | 0.74 | MAOB (0.41) | — | |
| SCHEMBL6919210 | 0.73 | F2 (0.39) | — | |
| SCHEMBL6919199 | 0.73 | F2 (0.39) | — | |
| SCHEMBL6915116 | 0.71 | CFD (0.41) | — | |
| Hydrochloric Acid SCHEMBL6922397 | 0.71 | CFD (0.40) | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2004032834-A2 | THROMBIN INHIBITORS | MERCK & CO., INC. (US) | 2004-04-22 | — | — | WO | disclosed |