⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2149083 | 0.85 | — | — | |
| SCHEMBL2149856 | 0.83 | TRPA1 (0.30) | — | |
| SCHEMBL3237292 | 0.82 | — | — | |
| SCHEMBL3236395 | 0.81 | — | — | |
| SCHEMBL3236146 | 0.81 | BRD4 (0.31) | — | |
| SCHEMBL2149427 | 0.80 | RORC (0.31) | — | |
| SCHEMBL3230025 | 0.78 | PTGDR2 (0.35) | — | |
| SCHEMBL4316385 | 0.76 | MEN1 (0.43) | — | |
| SCHEMBL2148965 | 0.76 | HDAC1 (0.31) | — | |
| SCHEMBL3242739 | 0.75 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2010028655-A1 | ISOQUINOLINONE DERIVATIVES AS NK3 ANTAGONISTS | H. LUNDBECK A/S (DK) | 2010-03-18 | — | — | WO | claimed |
| EP-2342182-A1 | ISOQUINOLINONE DERIVATIVES AS NK3 ANTAGONISTS | H. Lundbeck A/S (DK) | 2011-07-13 | — | — | EP | disclosed |
| WO-2010028655-A1 | ISOQUINOLINONE DERIVATIVES AS NK3 ANTAGONISTS | H. LUNDBECK A/S (DK) | 2010-03-18 | — | — | WO | disclosed |