Known targets — ChEMBL curated mechanism
ACHEBDKRB2CHRM1CHRM2CHRM3CHRNA1CHRNB1CHRNDCHRNECHRNGGUCY1A1GUCY1A2GUCY1B1GUCY1B2NAMPTPTAFRSLC10A2SLC6A2SLC6A3TACR1dacAdacBdacCftsImrcAmrcBmrdA
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 SCHEMBL11579819 | 1.00 | TSHR (0.31) | — | |
| Acetonitrile SCHEMBL29425527 | 0.94 | — | — | |
| Acetonitrile SCHEMBL30186589 | 0.94 | TSHR (0.33) | — | |
| Acetonitrile SCHEMBL20357991 | 0.88 | — | — | |
| Acetonitrile SCHEMBL10790879 | 0.88 | — | — | |
| Acetonitrile SCHEMBL23533479 | 0.88 | — | — | |
| Acetonitrile SCHEMBL19182435 | 0.88 | — | — | |
| Acetonitrile SCHEMBL10561604 | 0.88 | — | — | |
| Acetonitrile SCHEMBL6239339 | 0.88 | TSHR (0.31) | — | |
| Acetonitrile SCHEMBL11344692 | 0.88 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| US-4486349-A | Process for preparing para-quinone or ortho-quinone derivatives, possibly alkoxylated or aryloxylated, respectively from the corresonding hydroquinone or pyrocatechic derivatives | DELALANDE, S.A. (FR) | 1984-12-04 | — | — | US | disclosed |