⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL143349 | 0.79 | — | — | |
| Butadiene SCHEMBL9224782 | 0.73 | TSHR (0.47) | — | |
| SCHEMBL8852489 | 0.73 | TSHR (0.54) | — | |
| SCHEMBL23732 | 0.73 | — | — | |
| SCHEMBL23116592 | 0.69 | — | — | |
| Hydrogen Sulfide SCHEMBL21352279 | 0.69 | TSHR (0.50) | — | |
| Phosphine SCHEMBL20503111 | 0.69 | — | — | |
| SCHEMBL22711591 | 0.69 | — | — | |
| SCHEMBL8523341 | 0.69 | — | — | |
| Hydrogen Sulfide SCHEMBL11571948 | 0.69 | TSHR (0.50) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8450348-B2 | Such as 3-[6-(4-Chloro-phenoxy)-hexylamino]-4-(pyridin-4-ylamino)-cyclobut-3-ene-1,2-dione; cancer, tumors; reduced side effects | FORMA TM, LLC (US) | 2013-05-28 | — | — | US | disclosed |
| US-20080200523-A1 | Derivatives of squaric acid with anti-proliferative activity | Valo Health, LLC | 2008-08-21 | — | — | US | disclosed |