Known targets — ChEMBL curated mechanism
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 | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 1/20 | 0.67 |
| ▸ | MAPT | P10636 | 1/20 | 0.48 |
| ▸ | CA1 | P00915 | 6/20 | 0.45 |
| ▸ | CA2 | P00918 | 6/20 | 0.45 |
| ▸ | CA9 | Q16790 | 3/20 | 0.45 |
| ▸ | CA12 | O43570 | 2/20 | 0.45 |
| ▸ | MAOA | P21397 | 1/20 | 0.45 |
| ▸ | MAOB | P27338 | 1/20 | 0.45 |
| ▸ | CYP19A1 | P11511 | 2/20 | 0.44 |
| ▸ | RAD51 | Q06609 | 1/20 | 0.43 |
| ▸ | CTSG | P08311 | 1/20 | 0.41 |
| ▸ | CMA1 | P23946 | 1/20 | 0.41 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.41 |
| ▸ | NFE2L2 | Q16236 | 1/20 | 0.41 |
| ▸ | EEF2K | O00418 | 1/20 | 0.41 |
| ▸ | NPC1 | O15118 | 1/20 | 0.40 |
| ▸ | MTOR | P42345 | 1/20 | 0.40 |
| ▸ | RAB9A | P51151 | 1/20 | 0.40 |
| ▸ | AR | P10275 | 1/20 | 0.40 |
| ▸ | TAS2R14 | Q9NYV8 | 1/20 | 0.40 |
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 SCHEMBL6899297 | 0.95 | TSHR (0.67) | TSHRMAPTCA1CA2CA9 | |
| Benzonitrile SCHEMBL12469615 | 0.83 | TSHR (0.70) | TSHRMAPTCA1CA2CA9 | |
| Benzonitrile SCHEMBL65862 | 0.83 | TSHR (0.70) | TSHRMAPTCA1CA2CA9 | |
| Benzonitrile SCHEMBL27923901 | 0.83 | TSHR (0.70) | TSHRMAPTCA1CA2CA9 | |
| Benzonitrile SCHEMBL28806619 | 0.83 | TSHR (0.70) | TSHRMAPTCA1CA2CA9 | |
| Benzonitrile SCHEMBL7635221 | 0.83 | TSHR (0.70) | TSHRMAPTCA1CA2CA9 | |
| Benzonitrile SCHEMBL6899298 | 0.83 | TSHR (0.56) | TSHRMAPTCA1CA2CA9 | |
| Benzonitrile SCHEMBL8713536 | 0.82 | TSHR (0.88) | TSHRMAPTCA2CA9CA12 | |
| Benzonitrile SCHEMBL29059725 | 0.82 | TSHR (0.88) | TSHRMAPTCA1CA2CA9 | |
| Benzonitrile SCHEMBL1404032 | 0.82 | TSHR (0.88) | TSHRMAPTCA2CA9CA12 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7402595-B2 | Enzyme inhibitors with isoquinolinone structures | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2008-07-22 | — | — | US | disclosed |
| US-20050148624-A1 | Jnk inhibitor | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2005-07-07 | — | — | US | disclosed |
| EP-1484320-A1 | JNK INHIBITOR | Takeda Chemical Industries, Ltd. (JP) | 2004-12-08 | — | — | EP | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20050148624-A1 | Jnk inhibitor | MAPK3, MAPKAPK3, MAPK1 | TSHR 2858/4885MAPT 1989/4885CA1 3996/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.