⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL787693 | 0.84 | — | — | |
| SCHEMBL787694 | 0.74 | — | — | |
| SCHEMBL3202115 | 0.59 | TSHR (0.31) | — | |
| Bicarbonate SCHEMBL10931175 | 0.57 | TSHR (0.33) | — | |
| SCHEMBL21433658 | 0.56 | — | — | |
| SCHEMBL4753894 | 0.56 | ALDH1A1 (0.32) | — | |
| SCHEMBL3202121 | 0.56 | SMPD1 (0.37) | — | |
| SCHEMBL21433659 | 0.56 | — | — | |
| SCHEMBL10931174 | 0.56 | ALDH1A1 (0.32) | — | |
| SCHEMBL4709955 | 0.54 | — | — |
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-4389345-A | 3-Oxoestra-17-acetonitrile and unsaturated analogs | G.D. SEARLE & CO. (US) | 1983-06-21 | — | — | US | disclosed |
| EP-0077040-A1 | 3-Oxaestra-17-acetonitrile and unsaturated analogs, a process for their preparation and pharmaceutical compositions containing said compounds | G.D. Searle & Co. (US) | 1983-04-20 | — | — | EP | disclosed |