⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL3815667 | 0.76 | — | — | |
| SCHEMBL27659363 | 0.75 | HDAC6 (0.40) | — | |
| SCHEMBL18230211 | 0.72 | BACE1 (0.43) | — | |
| SCHEMBL4477771 | 0.72 | ALDH1A1 (0.33) | — | |
| SCHEMBL3816650 | 0.72 | — | — | |
| SCHEMBL3482844 | 0.72 | ALDH1A1 (0.33) | — | |
| SCHEMBL30099136 | 0.71 | CYP2A6 (0.45) | — | |
| SCHEMBL1765981 | 0.71 | CYP2A6 (0.45) | — | |
| SCHEMBL27638526 | 0.71 | EPHX2 (0.33) | — | |
| SCHEMBL28351358 | 0.69 | PTPN2 (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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2702052-A1 | 17ALPHA-HYDROXYLASE/C17,20-LYASE INHIBITORS | Novartis AG (CH) | 2014-03-05 | — | — | EP | disclosed |
| WO-2012149413-A1 | 17α-HYDROXYLASE/C17,20-LYASE INHIBITORS | NOVARTIS AG (CH) | 2012-11-01 | — | — | WO | disclosed |