⚠ 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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL5196205 | 0.77 | — | — | |
| SCHEMBL2396925 | 0.74 | — | — | |
| SCHEMBL16352080 | 0.72 | DPP4 (0.30) | — | |
| SCHEMBL15173300 | 0.72 | DPP4 (0.30) | — | |
| SCHEMBL2394562 | 0.72 | EPHX1 (0.39) | — | |
| SCHEMBL6880531 | 0.72 | EPHX1 (0.39) | — | |
| Hydrochloric Acid SCHEMBL31485597 | 0.71 | — | — | |
| Hydrochloric Acid SCHEMBL31485579 | 0.71 | — | — | |
| Hydrochloric Acid SCHEMBL16322111 | 0.70 | ROCK2 (0.30) | — | |
| SCHEMBL15045503 | 0.68 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| US-8729114-B2 | Heteroaryl nitrile compounds useful as inhibitors of Cathepsin-S | BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) | 2014-05-20 | — | — | US | disclosed |
| US-20130158018-A1 | Heteroaryl Nitrile Compounds Useful as Inhibitors of Cathepsin-S | BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) | 2013-06-20 | — | — | US | disclosed |