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.
Predicted protein targets (top 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.31 |
| ▸ | DNM1 | Q05193 | 2/20 | 0.62 |
| ▸ | TSHR | P16473 | 4/20 | 0.46 |
| ▸ | BDKRB2 | P30411 | 3/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.33 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.32 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.32 |
| ▸ | FDPS | P14324 | 1/20 | 0.32 |
| ▸ | LMNA | P02545 | 1/20 | 0.32 |
| ▸ | CA2 | P00918 | 1/20 | 0.31 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| Bromide SCHEMBL126636 | 0.85 | DNM1 (0.81) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Bromide SCHEMBL302420 | 0.85 | DNM1 (0.81) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Bromide SCHEMBL7214979 | 0.85 | DNM1 (0.81) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Cyanate SCHEMBL10909220 | 0.83 | DNM1 (0.57) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Thiocyanic Acid SCHEMBL31021419 | 0.83 | DNM1 (0.57) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Methane SCHEMBL27372554 | 0.82 | DNM1 (0.77) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Bromide SCHEMBL7583935 | 0.82 | DNM1 (0.77) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Ammonia Solution, Strong SCHEMBL27513587 | 0.82 | DNM1 (0.77) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Bromide SCHEMBL27382254 | 0.82 | DNM1 (0.77) | DNM1TSHRBDKRB2ALDH1A1TDP1 | |
| Phosphine SCHEMBL27291545 | 0.82 | DNM1 (0.77) | DNM1TSHRBDKRB2ALDH1A1TDP1 |
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-105334301-B | Pyrrolo quinoline quinone (PQQ) disodium salt impurity separation and purification method | 潍坊盛瑜药业有限公司 | 2017-03-22 | — | — | CN | disclosed |