⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL13716618 | 0.83 | NR1I2 (0.34) | — | |
| SCHEMBL10282937 | 0.83 | NR1I2 (0.34) | — | |
| SCHEMBL17813347 | 0.78 | — | — | |
| SCHEMBL14616065 | 0.77 | — | — | |
| SCHEMBL11231613 | 0.76 | — | — | |
| SCHEMBL3638443 | 0.76 | — | — | |
| SCHEMBL11593053 | 0.76 | — | — | |
| SCHEMBL3638444 | 0.76 | — | — | |
| SCHEMBL11593052 | 0.76 | — | — | |
| SCHEMBL13552345 | 0.76 | ALDH1A1 (0.34) | — |
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-9676780-B2 | Piperazine-substituted [1,2,4]triazolo[1,5-C]quinazolin-5-amine compounds with A2A antagonist properties | MERCK SHARP & DOHME CORP. (US) | 2017-06-13 | — | — | US | disclosed |
| US-20160018344-A1 | SENSOR AND METHOD OF DETECTING AN ANALYTE USING 19F NMR | MASSACHUSETTS INSTITUTE OF TECHNOLOGY | 2016-01-21 | — | — | US | disclosed |