⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9955749 | 0.84 | — | — | |
| SCHEMBL9954865 | 0.76 | PARP1 (0.33) | — | |
| SCHEMBL435814 | 0.69 | KDM4E (0.38) | — | |
| SCHEMBL2517163 | 0.65 | CYP3A4 (0.44) | — | |
| SCHEMBL25179664 | 0.65 | CCR1 (0.30) | — | |
| SCHEMBL4273339 | 0.65 | ACHE (0.50) | — | |
| SCHEMBL405980 | 0.65 | F7 (0.42) | — | |
| SCHEMBL407512 | 0.65 | KDM4E (0.38) | — | |
| SCHEMBL2441132 | 0.64 | NR4A2 (0.35) | — | |
| SCHEMBL7038180 | 0.64 | PARP1 (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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2013050938-A1 | 3,7-DIAZABICYCLO[3.3.1]NONANE AND 9-OXA-3,7-DIAZABICYCLO[3.3.1]NONANE DERIVATIVES | ACTELION PHARMACEUTICALS LTD (CH) | 2013-04-11 | — | — | WO | disclosed |
| WO-2012085852-A1 | 3,8-DIAZA-BICYCLO[4.2.0]OCT-8-YL AMIDES | ACTELION PHARMACEUTICALS LTD (CH) | 2012-06-28 | — | — | WO | disclosed |
| WO-2012085857-A1 | 3,8-DIAZA-BICYCLO[4.2.0]OCT-3-YL AMIDES | ACTELION PHARMACEUTICALS LTD (CH) | 2012-06-28 | — | — | WO | disclosed |