⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL18123880 | 1.00 | — | — | |
| SCHEMBL15671916 | 0.80 | — | — | |
| SCHEMBL12583364 | 0.80 | — | — | |
| SCHEMBL12583410 | 0.80 | — | — | |
| SCHEMBL2739998 | 0.80 | CYP2D6 (0.61) | — | |
| SCHEMBL28707499 | 0.80 | CYP2D6 (0.61) | — | |
| SCHEMBL6417014 | 0.78 | — | — | |
| SCHEMBL12583416 | 0.76 | CYP2C9 (0.45) | — | |
| SCHEMBL12583403 | 0.76 | CYP2C9 (0.45) | — | |
| SCHEMBL28169977 | 0.76 | CYP2C9 (0.45) | — |
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-7495002-B2 | 3-methyl-7-butinyl-xanthines, the preparation thereof and their use as pharmaceutical compositions | BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) | 2009-02-24 | — | — | US | disclosed |
| US-20060079541-A1 | 3-methyl-7-butinyl-xanthines, the preparation thereof and their use as pharmaceutical compositions | BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) | 2006-04-13 | — | — | US | disclosed |