Known targets — ChEMBL curated mechanism
CHRM1CHRM2CHRM3CHRM4CHRM5SLC6A2dacAdacBdacCftsImrcAmrcBmrdA
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.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | GLA | P06280 | 1/20 | 0.46 |
| ▸ | GAA | P10253 | 2/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.43 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.43 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.43 |
| ▸ | CYP2C9 | P11712 | 3/20 | 0.43 |
| ▸ | CYP2C19 | P33261 | 3/20 | 0.43 |
| ▸ | CYP2D6 | P10635 | 3/20 | 0.43 |
| ▸ | MAPT | P10636 | 2/20 | 0.43 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.43 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.43 |
| ▸ | NPC1 | O15118 | 1/20 | 0.43 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.43 |
| ▸ | S100A4 | P26447 | 1/20 | 0.43 |
| ▸ | MTOR | P42345 | 1/20 | 0.43 |
| ▸ | RAB9A | P51151 | 1/20 | 0.43 |
| ▸ | NFKB2 | Q00653 | 1/20 | 0.43 |
| ▸ | RELA | Q04206 | 1/20 | 0.43 |
| ▸ | MEN1 | O00255 | 1/20 | 0.43 |
| ▸ | TP53 | P04637 | 1/20 | 0.43 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
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 SCHEMBL9780144 | 0.88 | GAA (0.50) | GLAGAAALDH1A1TDP1CYP3A4 | |
| Acetonitrile SCHEMBL28545462 | 0.88 | GAA (0.50) | GLAGAAALDH1A1TDP1CYP3A4 | |
| Water SCHEMBL15961382 | 0.84 | GAA (0.59) | GLAGAAALDH1A1TDP1CYP3A4 | |
| Water SCHEMBL28355880 | 0.84 | GAA (0.59) | GLAGAAALDH1A1TDP1CYP3A4 | |
| SCHEMBL151794 | 0.82 | GAA (0.62) | GAAALDH1A1TDP1CYP3A4CYP2C9 | |
| Acetonitrile SCHEMBL28200808 | 0.80 | GLA (0.45) | GLAGAAALDH1A1TDP1CYP3A4 | |
| Water SCHEMBL11621675 | 0.80 | GAA (0.59) | GLAGAAALDH1A1TDP1CYP3A4 | |
| Water SCHEMBL31149859 | 0.80 | GAA (0.59) | GLAGAAALDH1A1TDP1CYP3A4 | |
| Water SCHEMBL863625 | 0.80 | GAA (0.59) | GLAGAAALDH1A1TDP1CYP3A4 | |
| Water SCHEMBL22581605 | 0.80 | GAA (0.59) | GLAGAAALDH1A1TDP1CYP3A4 |
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 |
|---|---|---|---|---|---|---|---|
| CN-107602890-B | Preparation method of cerium-titanium-oxygen cluster/poly 3, 4-ethylenedioxythiophene composite film | 浙江工业大学 | 2021-02-02 | — | — | CN | disclosed |