⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL3886696 | 0.73 | — | — | |
| SCHEMBL8717167 | 0.73 | — | — | |
| SCHEMBL23328 | 0.70 | — | — | |
| Tert-Butylamine SCHEMBL5014315 | 0.70 | ALDH1A1 (0.50) | — | |
| 2,2,3-Trimethylbutane SCHEMBL4481319 | 0.67 | ALDH1A1 (0.44) | — | |
| 2,2,3-Trimethylbutane SCHEMBL122284 | 0.67 | — | — | |
| SCHEMBL4963628 | 0.67 | — | — | |
| SCHEMBL3861719 | 0.65 | — | — | |
| SCHEMBL11298587 | 0.64 | ALDH1A1 (0.31) | — | |
| 2,2,3-Trimethylbutane SCHEMBL30369120 | 0.63 | — | — |
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-3114124-A1 | BENZIMIDAZOLE DERIVATIVES AS RLK and ITK INHIBITORS | PRINCIPIA BIOPHARMA, INC. (US) | 2017-01-11 | — | — | EP | disclosed |
| WO-2015134210-A1 | BENZIMIDAZOLE DERIVATIVES AS RLK and ITK INHIBITORS | PRINCIPIA BIOPHARMA, INC. (US) | 2015-09-11 | — | — | WO | disclosed |