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 SCHEMBL9181657 | 0.94 | — | — | |
| Acetonitrile SCHEMBL3280376 | 0.89 | — | — | |
| Acetonitrile SCHEMBL10561604 | 0.88 | — | — | |
| Acetonitrile SCHEMBL10898984 | 0.88 | — | — | |
| Acetonitrile SCHEMBL11344692 | 0.88 | — | — | |
| Acetonitrile SCHEMBL10790879 | 0.88 | — | — | |
| Acetonitrile SCHEMBL19182435 | 0.88 | — | — | |
| Acetonitrile SCHEMBL20357991 | 0.88 | — | — | |
| Acetonitrile SCHEMBL79033 | 0.88 | — | — | |
| Acetonitrile SCHEMBL6239339 | 0.88 | TSHR (0.31) | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106565510-A | Preparation method for trans 4-amino-cyclohexyl acetate derivative | 浙江京新药业股份有限公司 | 2017-04-19 | — | — | CN | disclosed |
| US-4511720-A | HYPOTENSIVE AGENTS | HOFFMANN-LA ROCHE INC. (US) | 1985-04-16 | — | — | US | disclosed |
| US-4355033-A | TREATMENT OF HYPERTENSION | HOFFMAN-LA ROCHE INC. (US) | 1982-10-19 | — | — | US | disclosed |
| US-4244957-A | HYPOTENSIVE AGENTS | HOFFMAN-LA ROCHE INC. (US) | 1981-01-13 | — | — | US | disclosed |