⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL15070171 | 0.82 | CYP2A6 (0.34) | — | |
| SCHEMBL15074596 | 0.71 | — | — | |
| SCHEMBL9682597 | 0.67 | — | — | |
| SCHEMBL15076887 | 0.67 | — | — | |
| SCHEMBL12952428 | 0.67 | CYP2A6 (0.33) | — | |
| SCHEMBL12927041 | 0.67 | CYP2A6 (0.33) | — | |
| SCHEMBL9683487 | 0.65 | CTNNB1 (0.33) | — | |
| Benzothiophene SCHEMBL11322073 | 0.64 | CTNNB1 (0.38) | — | |
| Benzothiophene SCHEMBL9731424 | 0.64 | CYP2A6 (0.38) | — | |
| Benzothiophene SCHEMBL6836326 | 0.62 | CA12 (0.41) | — |
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-20130165483-A1 | HETEROARYLS AND USES THEREOF | MILLENNIUM PHARMACEUTICALS, INC. (US) | 2013-06-27 | — | — | US | disclosed |
| US-20130165464-A1 | HETEROARYLS AND USES THEREOF | MILLENNIUM PHARMACEUTICALS, INC. (US) | 2013-06-27 | — | — | US | disclosed |