⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL25856942 | 0.65 | S1PR1 (0.34) | — | |
| SCHEMBL25856899 | 0.61 | PGR (0.39) | — | |
| SCHEMBL25856711 | 0.61 | CYP1A2 (0.36) | — | |
| SCHEMBL11724968 | 0.59 | TDP2 (0.46) | — | |
| SCHEMBL23558438 | 0.56 | — | — | |
| SCHEMBL16115312 | 0.56 | CYP19A1 (0.40) | — | |
| SCHEMBL21736918 | 0.55 | PDE3B (0.35) | — | |
| SCHEMBL23558298 | 0.54 | POLB (0.36) | — | |
| SCHEMBL5534872 | 0.52 | MAOA (0.36) | — | |
| SCHEMBL10372713 | 0.52 | ALDH1A1 (0.47) | — |
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-20230234946-A1 | COMPOUNDS FOR MODULATING S1P1 ACTIVITY AND METHODS OF USING THE SAME | TREVENA, INC. | 2023-07-27 | — | — | US | disclosed |