Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Toluene. 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 | |
|---|---|---|---|---|
| ▸ | CES2 | O00748 | 4/20 | 0.50 |
| ▸ | CES1 | P23141 | 4/20 | 0.50 |
| ▸ | TSHR | P16473 | 2/20 | 0.50 |
| ▸ | LMNA | P02545 | 1/20 | 0.50 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.50 |
| ▸ | ACHE | P22303 | 1/20 | 0.50 |
| ▸ | NAAA | Q02083 | 1/20 | 0.47 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.46 |
| ▸ | TP53 | P04637 | 1/20 | 0.46 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.46 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.46 |
| ▸ | MEN1 | O00255 | 1/20 | 0.45 |
| ▸ | NPC1 | O15118 | 1/20 | 0.45 |
| ▸ | RAB9A | P51151 | 1/20 | 0.45 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.45 |
| ▸ | PCSK9 | Q8NBP7 | 1/20 | 0.45 |
| ▸ | EPHX1 | P07099 | 3/20 | 0.44 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.44 |
| ▸ | HTT | P42858 | 1/20 | 0.44 |
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 | |
|---|---|---|---|---|
| Toluene SCHEMBL2357321 | 0.95 | CES2 (0.50) | CES2CES1TSHRLMNAALOX12 | |
| Toluene SCHEMBL8853666 | 0.93 | CES2 (0.48) | CES2CES1TSHRLMNAALOX12 | |
| Heptane SCHEMBL2077664 | 0.93 | CES2 (0.52) | CES2CES1TSHRLMNAALOX12 | |
| Toluene SCHEMBL1487693 | 0.91 | CES2 (0.47) | CES2CES1TSHRLMNAALOX12 | |
| Heptane SCHEMBL9819586 | 0.90 | CES2 (0.49) | CES2CES1TSHRLMNAALOX12 | |
| Toluene SCHEMBL8635446 | 0.88 | LMNA (0.58) | CES2CES1TSHRLMNAALOX12 | |
| Toluene SCHEMBL10941851 | 0.88 | TSHR (0.65) | CES2CES1TSHRLMNAALOX12 | |
| Toluene SCHEMBL18640410 | 0.88 | TSHR (0.65) | CES2CES1TSHRLMNAALOX12 | |
| Toluene SCHEMBL2990240 | 0.88 | TSHR (0.65) | CES2CES1TSHRLMNAALOX12 | |
| Toluene SCHEMBL6257976 | 0.88 | TSHR (0.65) | CES2CES1TSHRLMNAALOX12 |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2702150-B1 | LIPASE VARIANTS HAVING INCREASED ENZYME SPECIFICITY OR ENHANCED TRANS-SELECTIVITY, AND METHODS OF USE | FRITO LAY TRADING CO GMBH (CH) | 2016-02-10 | — | — | EP | disclosed |
| US-9096525-B2 | Iminipyridine derivatives and their uses as microbiocides | SYNGENTA CROP PROTECTION, LLC (US) | 2015-08-04 | — | — | US | disclosed |
| EP-2702150-A1 | LIPASE VARIANTS HAVING INCREASED ENZYME SPECIFICITY OR ENHANCED TRANS-SELECTIVITY, AND METHODS OF USE | Frito-Lay Trading Company GmbH (CH) | 2014-03-05 | — | — | EP | disclosed |
| US-20130338105-A1 | IMINIPYRIDINE DERIVATIVES AND THEIR USES AS MICROBIOCIDES | SYNGENTA CROP PROTECTION LLC (US) | 2013-12-19 | — | — | US | disclosed |
| US-8513286-B2 | Iminipyridine derivatives and their uses as microbiocides | SYNGENTA CROP PROTECTION LLC (US) | 2013-08-20 | — | — | US | disclosed |
| WO-2012146935-A1 | LIPASE VARIANTS HAVING INCREASED ENZYME SPECIFICITY OR ENHANCED TRANS-SELECTIVITY, AND METHODS OF USE | FRITO-LAY TRADING COMPANY, GMBH (CH) | 2012-11-01 | — | — | WO | disclosed |
| US-20110046088-A1 | IMINIPYRIDINE DERIVATIVES AND THEIR USES AS MICROBIOCIDES | SYNGENTA CROP PROTECTION, INC. (US) | 2011-02-24 | — | — | US | disclosed |
| EP-2125734-A2 | NOVEL MICROBIOCIDES | Syngeta Participations AG (CH) | 2009-12-02 | — | — | EP | disclosed |
| WO-2008101682-A2 | IMINIPYRIDINE DERIVATIVES AND THEIR USES AS MICROBIOCIDES | SYNGENTA PARTICIPATIONS AG (CH) | 2008-08-28 | — | — | 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 (2 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-20110046088-A1 | IMINIPYRIDINE DERIVATIVES AND THEIR USES AS MICROBIOCIDES | CD14, MYADM, MPO | CES2 970/4885CES1 1563/4885TSHR 4222/4885 |
| US-20130338105-A1 | IMINIPYRIDINE DERIVATIVES AND THEIR USES AS MICROBIOCIDES | CD14, MYADM, MPO | CES2 797/4885CES1 1528/4885TSHR 4235/4885 |
“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.