Known targets — ChEMBL curated mechanism
ACHECHKACHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGHRH2OPRM1
The experimentally established mechanism targets of Acetonitrile. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
⚠ 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 | |
|---|---|---|---|---|
| Acetonitrile SCHEMBL3472700 | 1.00 | — | — | |
| Acetonitrile SCHEMBL30872199 | 0.94 | TSHR (0.33) | — | |
| Acetonitrile SCHEMBL29776468 | 0.94 | — | — | |
| Acetonitrile SCHEMBL79033 | 0.88 | — | — | |
| Acetonitrile SCHEMBL3156059 | 0.88 | TSHR (0.31) | — | |
| Acetonitrile SCHEMBL165082 | 0.88 | — | — | |
| Acetonitrile SCHEMBL10523138 | 0.87 | — | — | |
| Acetonitrile SCHEMBL10051948 | 0.87 | — | — | |
| Acetonitrile SCHEMBL1330705 | 0.87 | — | — | |
| Acetonitrile SCHEMBL1331294 | 0.87 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-1861200-A2 | UNSYMMETRICALLY SUBSTITUTED PHOSPHOLANE CATALYSTS | Evonik Degussa GmbH (DE) | 2007-12-05 | — | — | EP | disclosed |
| WO-2006100165-A1 | ELECTRON-DEFICIENT BISPHOSPHOLANE LIGANDS AND CATALYSTS | DEGUSSA GMBH (DE) | 2006-09-28 | — | — | WO | disclosed |
| WO-2006100169-A2 | UNSYMMETRICALLY SUBSTITUTED PHOSPHOLANE CATALYSTS | DEGUSSA GMBH (DE) | 2006-09-28 | — | — | WO | disclosed |