⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL28811580 | 0.76 | CYP3A4 (0.71) | — | |
| SCHEMBL19272954 | 0.70 | ALDH1A1 (0.35) | — | |
| SCHEMBL471457 | 0.69 | — | — | |
| Hydrogen Peroxide SCHEMBL296759 | 0.68 | CYP3A4 (0.83) | — | |
| Hydrogen Peroxide SCHEMBL5481727 | 0.68 | CYP3A4 (0.83) | — | |
| SCHEMBL5167521 | 0.67 | CYP3A4 (1.00) | — | |
| SCHEMBL6187 | 0.67 | — | — | |
| SCHEMBL29351116 | 0.67 | — | — | |
| SCHEMBL8299084 | 0.67 | — | — | |
| SCHEMBL470363 | 0.67 | — | — |
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-9777001-B2 | Macrocycles with aromatic P2′ groups as factor xia inhibitors | BRISTOL-MYERS SQUIBB COMPANY (US) | 2017-10-03 | — | — | US | disclosed |
| US-20170096429-A1 | MACROCYCLES WITH AROMATIC P2' GROUPS AS FACTOR XIA INHIBITORS | BRISTOL-MYERS SQUIBB COMPANY (US) | 2017-04-06 | — | — | US | disclosed |
| EP-1732882-B1 | NON-GLYCOSYLATED/NON-GLYCOSIDIC/NON-PEPTIDIC SMALL MOLECULE PSGL-1 MIMETICS FOR THE TREATMENT OF INFLAMMATORY DISORDERS | REVOTAR BIOPHARMACEUTICALS AG (DE) | 2012-07-04 | — | — | EP | disclosed |