⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL348197 | 0.98 | — | — | |
| Water SCHEMBL19745732 | 0.95 | — | — | |
| Water SCHEMBL19744946 | 0.95 | — | — | |
| Acetic Acid SCHEMBL11657145 | 0.85 | NOX1 (0.33) | — | |
| SCHEMBL6199756 | 0.83 | — | — | |
| SCHEMBL11579149 | 0.79 | TSHR (0.50) | — | |
| SCHEMBL22552069 | 0.76 | TRPA1 (0.30) | — | |
| SCHEMBL493616 | 0.76 | TRPA1 (0.30) | — | |
| SCHEMBL6369982 | 0.75 | — | — | |
| Malic Acid SCHEMBL28491090 | 0.75 | SMN1; SMN2 (0.42) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-110603049-A | Compositions and methods for treating heart failure | 阿塞勒隆制药公司 | 2019-12-20 | — | — | CN | claimed |
| CN-113174377-B | Carbonyl reductase, mutant and application of carbonyl reductase in preparation of diltiazem intermediate | 华东理工大学 | 2022-11-25 | — | — | CN | disclosed |