⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL18819567 | 0.76 | EPHX2 (0.35) | — | |
| Hydrochloric Acid SCHEMBL29054337 | 0.58 | — | — | |
| Ammonia Solution, Strong SCHEMBL28935136 | 0.55 | APEX1 (0.30) | — | |
| SCHEMBL29054414 | 0.55 | APEX1 (0.30) | — | |
| SCHEMBL28935008 | 0.55 | APEX1 (0.30) | — | |
| SCHEMBL6480956 | 0.53 | ALDH1A1 (0.36) | — | |
| SCHEMBL29054338 | 0.52 | — | — | |
| SCHEMBL24619044 | 0.50 | — | — | |
| SCHEMBL19760059 | 0.48 | CRBN (0.38) | — | |
| SCHEMBL279754 | 0.48 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2016075288-A1 | CAFFEINE FOR THE TREATMENT OF MYOTONIC DYSTROPHY TYPE 1 AND TYPE 2 | UNIVERSITAT DE VALÈNCIA (ES) | 2016-05-19 | — | — | WO | disclosed |
| EP-3020403-A1 | Compounds for the treatment of myotonic dystrophy | Universitat de Valéncia (ES) | 2016-05-18 | — | — | EP | disclosed |