⚠ 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 | |
|---|---|---|---|---|
| Cyclohexane SCHEMBL28902153 | 1.00 | ALDH1A1 (0.32) | — | |
| Cyclohexane SCHEMBL3664697 | 1.00 | — | — | |
| Cyclopropane SCHEMBL27351451 | 1.00 | — | — | |
| Cyclopentane SCHEMBL3900790 | 1.00 | — | — | |
| Cyclohexane SCHEMBL11709129 | 0.95 | ALDH1A1 (0.30) | — | |
| Acetonitrile SCHEMBL29158105 | 0.95 | — | — | |
| Cyclohexane SCHEMBL27439465 | 0.91 | ALDH1A1 (0.35) | — | |
| Acetonitrile SCHEMBL10051948 | 0.82 | — | — | |
| Acetonitrile SCHEMBL1330624 | 0.82 | — | — | |
| Acetonitrile SCHEMBL10523138 | 0.82 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105294699-B | Ba Rui replaces the preparation method of Buddhist nun | 上海勋和医药科技有限公司 | 2019-06-11 | — | — | CN | disclosed |