⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL387219 | 0.95 | — | — | |
| Methane SCHEMBL20237365 | 0.90 | — | — | |
| SCHEMBL109498 | 0.80 | — | — | |
| Ethylene Glycol SCHEMBL5516431 | 0.79 | TSHR (0.39) | — | |
| Ammonia Solution, Strong SCHEMBL9388163 | 0.78 | — | — | |
| SCHEMBL50228 | 0.76 | ALDH1A1 (0.42) | — | |
| SCHEMBL128025 | 0.76 | — | — | |
| SCHEMBL21624980 | 0.76 | ALDH1A1 (0.42) | — | |
| SCHEMBL4955809 | 0.76 | ALDH1A1 (0.42) | — | |
| Hydrochloric Acid SCHEMBL19896206 | 0.76 | — | — |
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-105503650-A | Method for synthesis of haloperidol drug intermediate 4-chlorobutyronitrile | CHENGDU QIANYE LONGHUA PETROLEUM ENG TECH CONSULTING CO LTD | 2016-04-20 | — | — | CN | claimed |
| CN-105503650-A | Method for synthesis of haloperidol drug intermediate 4-chlorobutyronitrile | CHENGDU QIANYE LONGHUA PETROLEUM ENG TECH CONSULTING CO LTD | 2016-04-20 | — | — | CN | disclosed |