⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL10206109 | 0.62 | BCL2L1 (0.39) | — | |
| SCHEMBL20101404 | 0.53 | TRPA1 (0.33) | — | |
| SCHEMBL20825133 | 0.53 | ALDH1A1 (0.42) | — | |
| SCHEMBL9249744 | 0.52 | MAPT (0.50) | — | |
| SCHEMBL18007622 | 0.51 | CA2 (0.41) | — | |
| SCHEMBL30872001 | 0.50 | ALDH1A1 (0.49) | — | |
| SCHEMBL21696800 | 0.50 | PNMT (0.39) | — | |
| SCHEMBL29216432 | 0.50 | ALDH1A1 (0.49) | — | |
| SCHEMBL29531917 | 0.49 | HTR2A (0.38) | — | |
| SCHEMBL6291964 | 0.49 | DRD2 (0.37) | — |
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-20120088916-A1 | OCTAHYDRO BIQUINOLINE COMPOUND | NANYANG TECHNOLOGICAL UNIVERSITY (SG) | 2012-04-12 | — | — | US | disclosed |