Known targets — ChEMBL curated mechanism
ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 | |
|---|---|---|---|---|
| ▸ | CA12 known ✓ | O43570 | 2/20 | 0.39 |
| ▸ | CA1 known ✓ | P00915 | 1/20 | 0.39 |
| ▸ | CA2 known ✓ | P00918 | 1/20 | 0.39 |
| ▸ | ACHE | P22303 | 4/20 | 0.79 |
| ▸ | TSHR | P16473 | 2/20 | 0.79 |
| ▸ | ALOX12 | P18054 | 2/20 | 0.79 |
| ▸ | LMNA | P02545 | 2/20 | 0.79 |
| ▸ | TDP1 | Q9NUW8 | 4/20 | 0.47 |
| ▸ | HPGD | P15428 | 3/20 | 0.46 |
| ▸ | CES2 | O00748 | 1/20 | 0.42 |
| ▸ | CES1 | P23141 | 1/20 | 0.42 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.40 |
| ▸ | CA9 | Q16790 | 2/20 | 0.39 |
| ▸ | HTT | P42858 | 2/20 | 0.38 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.38 |
| ▸ | NPC1 | O15118 | 2/20 | 0.37 |
| ▸ | RAB9A | P51151 | 2/20 | 0.37 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.37 |
| ▸ | POLB | P06746 | 2/20 | 0.37 |
| ▸ | MEN1 | O00255 | 1/20 | 0.37 |
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 SCHEMBL9806869 | 0.89 | — | — | |
| Toluene SCHEMBL700754 | 0.89 | — | — | |
| Toluene SCHEMBL7645369 | 0.89 | — | — | |
| Toluene SCHEMBL28094531 | 0.89 | — | — | |
| Toluene SCHEMBL17825900 | 0.89 | — | — | |
| Toluene SCHEMBL175861 | 0.89 | ACHE (1.00) | ACHETSHRALOX12LMNATDP1 | |
| SCHEMBL12344943 | 0.89 | ACHE (1.00) | ACHETSHRALOX12LMNATDP1 | |
| Toluene SCHEMBL4429042 | 0.89 | ACHE (1.00) | ACHETSHRALOX12LMNATDP1 | |
| Toluene SCHEMBL4535818 | 0.89 | ACHE (1.00) | ACHETSHRALOX12LMNATDP1 | |
| Toluene SCHEMBL8938900 | 0.89 | ACHE (1.00) | ACHETSHRALOX12LMNATDP1 |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-114989014-B | Method for synthesizing cyclopropanecarboxylate by calcium oxide | 山东国邦药业有限公司 | 2022-10-28 | — | — | CN | disclosed |
| CN-111499508-B | Preparation method of methyl cyclopropanecarboxylate | 山东国邦药业有限公司 | 2022-09-02 | — | — | CN | disclosed |
| CN-114989014-A | Method for synthesizing cyclopropanecarboxylate by calcium oxide | 山东国邦药业有限公司 | 2022-09-02 | — | — | CN | disclosed |
| CN-113185403-A | Method for preparing cyclopropylamine intermediate methyl cyclopropanecarboxylate from methyl ether | 山东国邦药业有限公司 | 2021-07-30 | — | — | CN | disclosed |
| CN-213085849-U | Device for preparing diphacinone sodium salt from metadiphenylacetone | 张家港九力新材料科技有限公司 | 2021-04-30 | — | — | CN | disclosed |
| CN-111499508-A | Preparation method of methyl cyclopropanecarboxylate | 山东国邦药业有限公司 | 2020-08-07 | — | — | CN | disclosed |
| CN-106854157-B | The method of cyclopropane ester is synthesized in low-alcohols solubility solvent | 浙江大学 | 2019-06-21 | — | — | CN | disclosed |
| CN-106854157-A | The method for synthesizing cyclopropane ester in low-alcohols solubility solvent | 浙江大学 | 2017-06-16 | — | — | CN | disclosed |