⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL23051982 | 0.81 | TSHR (0.31) | — | |
| SCHEMBL30830238 | 0.80 | EPHX2 (0.30) | — | |
| SCHEMBL9999237 | 0.80 | ALDH1A1 (0.36) | — | |
| SCHEMBL30953346 | 0.72 | EPHX1 (0.32) | — | |
| SCHEMBL649451 | 0.71 | — | — | |
| SCHEMBL22372489 | 0.71 | EPHX1 (0.38) | — | |
| SCHEMBL22372490 | 0.71 | EPHX1 (0.38) | — | |
| SCHEMBL4420337 | 0.69 | CA12 (0.33) | — | |
| SCHEMBL9990133 | 0.67 | — | — | |
| SCHEMBL5058381 | 0.66 | DPP4 (0.33) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-1814537-B1 | MACROCYCLIC TERTIARY AMINE BETA-SECRETASE INHIBITORS FOR THE TREATMENT OF ALZHEIMER'S DISEASE | MERCK SHARP & DOHME (US) | 2014-11-12 | — | — | EP | disclosed |
| US-7678783-B2 | Macrocyclic tertiary amine beta-secretase inhibitors for the treatment of alzheimer's disease | MERCK SHARP & DOHME CORP. (US) | 2010-03-16 | — | — | US | disclosed |
| US-20080269302-A1 | Macrocyclic Tertiary Amine Beta-Secretase Inhibitors for the Treatment of Alzheimer's Disease | MERCK & CO., INC. (US) | 2008-10-30 | — | — | US | disclosed |