⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2298086 | 0.79 | CA1 (0.39) | — | |
| SCHEMBL4248142 | 0.77 | TSHR (0.40) | — | |
| SCHEMBL29095929 | 0.75 | CYP2C19 (0.36) | — | |
| SCHEMBL15912157 | 0.72 | USP2 (0.30) | — | |
| SCHEMBL15912174 | 0.71 | — | — | |
| SCHEMBL15912172 | 0.71 | — | — | |
| SCHEMBL13166648 | 0.69 | CYP2C19 (0.35) | — | |
| SCHEMBL11979484 | 0.67 | CYP2C19 (0.33) | — | |
| SCHEMBL2103021 | 0.65 | CYP2C19 (0.39) | — | |
| SCHEMBL22345263 | 0.64 | CYP2C19 (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-7582797-B2 | Derivatives of 4,4′-dithiobis-(3-aminobutane-1-sulfonates) and compositions comprising the same | INSTITUTE NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE (INSERM) (FR) | 2009-09-01 | — | — | US | disclosed |