⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20224621 | 0.77 | — | — | |
| SCHEMBL4366996 | 0.75 | — | — | |
| SCHEMBL17244067 | 0.74 | — | — | |
| SCHEMBL14089674 | 0.74 | TSHR (0.30) | — | |
| SCHEMBL517709 | 0.71 | — | — | |
| SCHEMBL19049718 | 0.71 | — | — | |
| SCHEMBL9768730 | 0.71 | — | — | |
| SCHEMBL25162491 | 0.69 | — | — | |
| SCHEMBL271699 | 0.67 | TSHR (0.33) | — | |
| SCHEMBL20004027 | 0.67 | — | — |
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-10464938-B2 | Pharmaceutical compositions comprising ((6bR,10aS)-1-(4-fluorophenyl)-4-(3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3′,4′:4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl)butan-1-one or pharmaceutically acceptable salts thereof | INTRA-CELLULAR THERAPIES, INC. (US) | 2019-11-05 | — | — | US | disclosed |