Known targets — ChEMBL curated mechanism
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
The experimentally established mechanism targets of Benzonitrile. 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 | |
|---|---|---|---|---|
| ▸ | MAOB known ✓ | P27338 | 2/20 | 0.46 |
| ▸ | MAOA known ✓ | P21397 | 1/20 | 0.46 |
| ▸ | TSHR | P16473 | 2/20 | 0.70 |
| ▸ | MAPT | P10636 | 2/20 | 0.50 |
| ▸ | CA2 | P00918 | 5/20 | 0.44 |
| ▸ | CA9 | Q16790 | 3/20 | 0.44 |
| ▸ | CA12 | O43570 | 2/20 | 0.44 |
| ▸ | CA3 | P07451 | 1/20 | 0.44 |
| ▸ | CA6 | P23280 | 1/20 | 0.44 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.44 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.43 |
| ▸ | LMNA | P02545 | 1/20 | 0.43 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.43 |
| ▸ | KAT6A | Q92794 | 1/20 | 0.43 |
| ▸ | CA1 | P00915 | 4/20 | 0.42 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.41 |
| ▸ | NFE2L2 | Q16236 | 1/20 | 0.41 |
| ▸ | EEF2K | O00418 | 1/20 | 0.41 |
| ▸ | NPC1 | O15118 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| Benzonitrile SCHEMBL12469615 | 1.00 | TSHR (0.70) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL28806619 | 1.00 | TSHR (0.70) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL28017673 | 0.91 | TSHR (0.64) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL7302020 | 0.91 | TSHR (0.64) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL8526302 | 0.89 | TSHR (0.61) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL28743961 | 0.87 | TSHR (0.67) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL7635217 | 0.87 | TSHR (0.58) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL11740588 | 0.87 | TSHR (0.93) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL11737166 | 0.87 | TSHR (0.93) | TSHRMAPTMAOBMAOACA2 | |
| Benzonitrile SCHEMBL65862 | 0.85 | TSHR (0.70) | TSHRMAPTMAOBMAOACA2 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1222157-A1 | PROCESS FOR THE CARBONYLATION OF AN ACETYLENICALLY UNSATURATED COMPOUND | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 2002-07-17 | — | — | EP | disclosed |
| WO-2001028972-A1 | PROCESS FOR THE CARBONYLATION OF AN ACETYLENICALLY UNSATURATED COMPOUND | SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V. (NL) | 2001-04-26 | — | — | WO | disclosed |