⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL460791 | 0.78 | ITGB3 (0.30) | — | |
| SCHEMBL3801333 | 0.67 | — | — | |
| SCHEMBL11738865 | 0.64 | — | — | |
| SCHEMBL4620453 | 0.62 | MAP3K14 (0.40) | — | |
| Water SCHEMBL10621554 | 0.61 | GAA (0.31) | — | |
| SCHEMBL14310454 | 0.61 | — | — | |
| SCHEMBL182773 | 0.61 | — | — | |
| Hydrochloric Acid SCHEMBL10660266 | 0.60 | GAA (0.30) | — | |
| SCHEMBL10555075 | 0.59 | — | — | |
| SCHEMBL1032285 | 0.58 | TDO2 (0.40) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7713994-B2 | Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo,1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihyro-3 (2H)-isoquinolones and methods of use thereof | WYETH LLC (US) | 2010-05-11 | — | — | US | disclosed |
| US-20080085890-A1 | Substituted isoquinoline-1,3(2H,4H)-diones, 1-thioxo-1,4-dihydro-2H-isoquinoline-3-ones and 1,4-dihydro-3 (2H)-isoquinolones and methods of use thereof | WYETH (US) | 2008-04-10 | — | — | US | disclosed |
| US-4033751-A | 2-(Substituted-phenyl)-hexahydro- and tetrahydro-3-(2H)-cinnolinones as herbicides | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 1977-07-05 | — | — | US | disclosed |