⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL615724 | 0.89 | — | — | |
| SCHEMBL6742332 | 0.86 | TSHR (0.39) | — | |
| SCHEMBL6741996 | 0.77 | DPP4 (0.36) | — | |
| SCHEMBL6732541 | 0.74 | — | — | |
| SCHEMBL6737506 | 0.73 | HTT (0.30) | — | |
| SCHEMBL6741131 | 0.70 | CYP3A4 (0.32) | — | |
| SCHEMBL555389 | 0.70 | DPP4 (0.45) | — | |
| SCHEMBL6737737 | 0.68 | DPP4 (0.35) | — | |
| SCHEMBL28095805 | 0.67 | AR (0.33) | — | |
| SCHEMBL616453 | 0.66 | KDM1A (0.35) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-20040087587-A1 | Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions | BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) | 2004-05-06 | — | — | US | disclosed |