⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20073143 | 0.76 | DDB1 (0.38) | — | |
| SCHEMBL20073142 | 0.76 | ALDH1A1 (0.34) | — | |
| SCHEMBL16329498 | 0.69 | SCN9A (0.34) | — | |
| SCHEMBL20063405 | 0.68 | SLC18A3 (0.38) | — | |
| SCHEMBL23423651 | 0.68 | SCN9A (0.32) | — | |
| SCHEMBL26620827 | 0.68 | SCN9A (0.32) | — | |
| SCHEMBL260616 | 0.68 | ALDH1A1 (0.33) | — | |
| SCHEMBL11456997 | 0.67 | SCN9A (0.35) | — | |
| SCHEMBL24260278 | 0.66 | — | — | |
| SCHEMBL23374749 | 0.65 | ADH1A (0.32) | — |
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-9944668-B2 | Manganese-based magnetic resonance contrast agents | THE GENERAL HOSPITAL CORPORATION (US) | 2018-04-17 | — | — | US | disclosed |