Known targets — ChEMBL curated mechanism
GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHMGCRMMP1MMP13MMP7MMP8PTGS1PTGS2ileSpolrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 | |
|---|---|---|---|---|
| ▸ | ACHE | P22303 | 4/20 | 0.85 |
| ▸ | TSHR | P16473 | 2/20 | 0.85 |
| ▸ | LMNA | P02545 | 1/20 | 0.85 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.85 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.50 |
| ▸ | HPGD | P15428 | 3/20 | 0.48 |
| ▸ | CES2 | O00748 | 1/20 | 0.43 |
| ▸ | CES1 | P23141 | 1/20 | 0.43 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.42 |
| ▸ | RAB9A | P51151 | 3/20 | 0.39 |
| ▸ | NPC1 | O15118 | 2/20 | 0.39 |
| ▸ | HTT | P42858 | 1/20 | 0.39 |
| ▸ | MEN1 | O00255 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.39 |
| ▸ | POLB | P06746 | 1/20 | 0.39 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.39 |
| ▸ | NFKB2 | Q00653 | 1/20 | 0.39 |
| ▸ | RELA | Q04206 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.39 |
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 SCHEMBL11313266 | 0.96 | ACHE (0.92) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL9833169 | 0.96 | — | — | |
| Toluene SCHEMBL17825900 | 0.92 | — | — | |
| Toluene SCHEMBL14953879 | 0.92 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL10187782 | 0.92 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL10447461 | 0.92 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL3410328 | 0.92 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL14954009 | 0.92 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL22471986 | 0.92 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL4067546 | 0.92 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 |
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 |
|---|---|---|---|---|---|---|---|
| CN-107628977-A | The preparation of one species allicin compound and should be in the application in marine antifouling coating | 浙江海洋大学 | 2018-01-26 | — | — | CN | claimed |
| CN-106916138-B | A kind of synthetic method of methane-disulfonic acid methylene ester | 山东永浩新材料科技有限公司 | 2019-04-09 | — | — | CN | disclosed |