⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL19090460 | 0.82 | — | — | |
| SCHEMBL19090464 | 0.73 | P2RX3 (0.36) | — | |
| SCHEMBL14618786 | 0.58 | CYP3A4 (0.35) | — | |
| SCHEMBL11581095 | 0.54 | — | — | |
| SCHEMBL8647302 | 0.54 | — | — | |
| SCHEMBL9670265 | 0.53 | KDM4E (0.60) | — | |
| SCHEMBL11258587 | 0.53 | MAPT (0.33) | — | |
| SCHEMBL4291299 | 0.52 | KDM4E (0.43) | — | |
| SCHEMBL13753310 | 0.52 | F2 (0.42) | — | |
| SCHEMBL21389539 | 0.52 | ALDH1A1 (0.62) | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2017114843-A1 | XANTHINE DERIVATIVE INHIBITORS OF BET PROTEINS | INSERM (Institut National de la Santé et de la Recherche Médicale) (FR) | 2017-07-06 | — | — | WO | disclosed |