⚠ 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 | |
|---|---|---|---|---|
| Trifluoroacetic Acid SCHEMBL1225267 | 0.82 | DPP4 (0.32) | — | |
| SCHEMBL3706008 | 0.80 | SLC6A3 (0.33) | — | |
| Trifluoroacetic Acid SCHEMBL1225268 | 0.69 | TACR1 (0.33) | — | |
| SCHEMBL4371815 | 0.68 | — | — | |
| SCHEMBL981358 | 0.64 | OPRL1 (0.35) | — | |
| SCHEMBL977079 | 0.63 | BACE1 (0.36) | — | |
| SCHEMBL6658113 | 0.63 | — | — | |
| SCHEMBL4192601 | 0.62 | CTSD (0.37) | — | |
| SCHEMBL5967286 | 0.61 | MAPT (0.40) | — | |
| SCHEMBL4364342 | 0.61 | L3MBTL1 (0.39) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8507477-B2 | 3- and 6-quinolines with N-attached heterocyclic CGRP receptor antagonists | Merck, Sharp & Dohme, Corp. (US) | 2013-08-13 | — | — | US | disclosed |
| US-20120121508-A1 | RADIOLABELED CGRP ANTAGONISTS | MERCK SHARP & DOHME CORP. (US) | 2012-05-17 | — | — | US | disclosed |
| US-20110306604-A1 | 3- AND 6-QUINOLINES WITH N-ATTACHED HETEROCYCLIC CGRP RECEPTOR ANTAGONISTS | MERCK SHARP & DOHME LLC | 2011-12-15 | — | — | US | disclosed |