Known targets — ChEMBL curated mechanism
ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.52 |
| ▸ | TSHR | P16473 | 2/20 | 0.52 |
| ▸ | NT5E | P21589 | 1/20 | 0.52 |
| ▸ | MAPT | P10636 | 3/20 | 0.50 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.50 |
| ▸ | SMN1; SMN2 | Q16637 | 3/20 | 0.50 |
| ▸ | LMNA | P02545 | 2/20 | 0.50 |
| ▸ | GAA | P10253 | 2/20 | 0.50 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.50 |
| ▸ | HTT | P42858 | 1/20 | 0.50 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.50 |
| ▸ | CYP2D6 | P10635 | 3/20 | 0.48 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.48 |
| ▸ | NPC1 | O15118 | 1/20 | 0.48 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.48 |
| ▸ | S100A4 | P26447 | 1/20 | 0.48 |
| ▸ | MTOR | P42345 | 1/20 | 0.48 |
| ▸ | RAB9A | P51151 | 1/20 | 0.48 |
| ▸ | NFKB2 | Q00653 | 1/20 | 0.48 |
| ▸ | RELA | Q04206 | 1/20 | 0.48 |
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 SCHEMBL29256909 | 1.00 | ALDH1A1 (0.52) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Acetonitrile SCHEMBL318491 | 1.00 | ALDH1A1 (0.52) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Acetonitrile SCHEMBL9780143 | 0.98 | ALDH1A1 (0.50) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Acetonitrile SCHEMBL28546118 | 0.98 | ALDH1A1 (0.50) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Trimethylammonium SCHEMBL4596013 | 0.94 | GLA (0.47) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Trimethylammonium SCHEMBL8167299 | 0.92 | GLA (0.46) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Water SCHEMBL214962 | 0.91 | GAA (0.59) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Water SCHEMBL4069335 | 0.91 | GAA (0.59) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Water SCHEMBL31139173 | 0.91 | GAA (0.59) | ALDH1A1TSHRNT5EMAPTTDP1 | |
| Water SCHEMBL1160667 | 0.91 | GAA (0.59) | ALDH1A1TSHRNT5EMAPTTDP1 |
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 |
|---|---|---|---|---|---|---|---|
| EP-3174879-B1 | SUBSTITUTED OXETANES AND THEIR USE AS INHIBITORS OF CATHEPSIN C | BOEHRINGER INGELHEIM INT (DE) | 2018-07-18 | — | — | EP | disclosed |
| EP-3174879-A1 | SUBSTITUTED OXETANES AND THEIR USE AS INHIBITORS OF CATHEPSIN C | Boehringer Ingelheim International GmbH (DE) | 2017-06-07 | — | — | EP | disclosed |
| US-9440960-B2 | Substituted oxetanes and their use as inhibitors of cathepsin C | BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) | 2016-09-13 | — | — | US | disclosed |
| US-20160031861-A1 | SUBSTITUTED OXETANES AND THEIR USE AS INHIBITORS OF CATHEPSIN C | BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) | 2016-02-04 | — | — | US | disclosed |
| WO-2016016242-A1 | SUBSTITUTED OXETANES AND THEIR USE AS INHIBITORS OF CATHEPSIN C | BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) | 2016-02-04 | — | — | WO | 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-20160031861-A1 | SUBSTITUTED OXETANES AND THEIR USE AS INHIBITORS OF CATHEPSIN C | CTSE, CTSC, CTSZ | ALDH1A1 869/4885TSHR 3634/4885NT5E 810/4885 |
“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.