Known targets — ChEMBL curated mechanism
ACHEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3APH1AAPH1BCHRM2CHRM3EZH2GRIN2AHTR1AHTR1BHTR1DHTR1FHTR3ANCSTNP2RY12PSEN1PSEN2PSENENSIGMAR1SLC6A2SLC6A3SLC6A4
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 | 0.88 |
| ▸ | MAOB | P27338 | 4/20 | 0.54 |
| ▸ | MAOA | P21397 | 3/20 | 0.54 |
| ▸ | APP | P05067 | 1/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.46 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.46 |
| ▸ | CA12 | O43570 | 1/20 | 0.46 |
| ▸ | CA2 | P00918 | 1/20 | 0.46 |
| ▸ | CA3 | P07451 | 1/20 | 0.46 |
| ▸ | CA6 | P23280 | 1/20 | 0.46 |
| ▸ | CA9 | Q16790 | 1/20 | 0.46 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.46 |
| ▸ | MAPT | P10636 | 3/20 | 0.42 |
| ▸ | HDAC8 | Q9BY41 | 2/20 | 0.42 |
| ▸ | ENPP2 | Q13822 | 2/20 | 0.40 |
| ▸ | LOXL2 | Q9Y4K0 | 1/20 | 0.40 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.40 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.40 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.40 |
| ▸ | CYP2C19 | P33261 | 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 SCHEMBL343530 | 0.97 | TSHR (0.93) | TSHRMAOBMAOAAPPALDH1A1 | |
| Benzonitrile SCHEMBL27497283 | 0.97 | TSHR (0.93) | TSHRMAOBMAOAAPPALDH1A1 | |
| Benzonitrile SCHEMBL4272158 | 0.97 | TSHR (0.93) | TSHRMAOBMAOAAPPALDH1A1 | |
| Benzonitrile SCHEMBL2708030 | 0.97 | — | — | |
| Benzonitrile SCHEMBL2733335 | 0.97 | — | — | |
| Benzonitrile SCHEMBL3650085 | 0.94 | TSHR (0.88) | TSHRMAOBMAOAAPPALDH1A1 | |
| Benzonitrile SCHEMBL3082428 | 0.94 | TSHR (0.88) | TSHRMAOBMAOAAPPALDH1A1 | |
| Benzonitrile SCHEMBL28220117 | 0.94 | — | — | |
| Benzonitrile SCHEMBL6072015 | 0.94 | TSHR (0.88) | TSHRMAOBMAOAAPPALDH1A1 | |
| Benzonitrile SCHEMBL11044747 | 0.94 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7081544-B2 | aromatic fused phosphepine ligands, e.g., 4-Phenyl-4,5-dihydro-3H-dinaphtho[2,1-c; 1',2'-e]phosphepine and their preparation from 2,2'-dimethylbiphenyls or binaphthyls and aminophosphorus dichlorides or aryl or alkyl phosphorus dichlorides; hydrogenation catalysts with metal compounds | DEGUSSA AG (DE) | 2006-07-25 | — | — | US | disclosed |
| US-20040249184-A1 | Novel chiral ligands, transition metal complexes thereof, and the catalytic use of the same | EVONIK DEGUSSA GMBH (DE) | 2004-12-09 | — | — | US | disclosed |
| EP-0548923-B1 | Antiallergic, antiinflammatory and anti-PAF pyridazine compounds | TAKEDA CHEMICAL INDUSTRIES LTD (JP) | 1998-07-08 | — | — | EP | disclosed |
| US-5369104-A | Antiasthmatic agents | TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) | 1994-11-29 | — | — | US | disclosed |
| EP-0548923-A2 | Antiallergic, antiinflammatory and anti-PAF pyridazine compounds | TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) | 1993-06-30 | — | — | 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-20040249184-A1 | Novel chiral ligands, transition metal complexes thereof, and the catalytic use of the same | SOD1, COASY, SPR | TSHR 3769/4885MAOB 483/4885MAOA 394/4885 |
“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.