⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11605539 | 0.68 | THRB (0.35) | — | |
| SCHEMBL11605574 | 0.67 | — | — | |
| SCHEMBL11607559 | 0.67 | — | — | |
| SCHEMBL11610563 | 0.66 | ALDH1A1 (0.39) | — | |
| SCHEMBL11608212 | 0.65 | ALDH1A1 (0.32) | — | |
| SCHEMBL11608205 | 0.61 | ALDH1A1 (0.30) | — | |
| SCHEMBL11606146 | 0.58 | ALDH1A1 (0.33) | — | |
| SCHEMBL7624765 | 0.55 | ALDH1A1 (0.30) | — | |
| SCHEMBL11604813 | 0.55 | CDK2 (0.34) | — | |
| SCHEMBL11607344 | 0.54 | ALDH1A1 (0.33) | — |
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-4101546-A | Cyanatothiomethylthio pyrazines | THE DOW CHEMICAL COMPANY (US) | 1978-07-18 | — | — | US | disclosed |