Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
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 | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 2/20 | 0.61 |
| ▸ | ALOX12 | P18054 | 2/20 | 0.61 |
| ▸ | LMNA | P02545 | 2/20 | 0.61 |
| ▸ | ACHE | P22303 | 1/20 | 0.61 |
| ▸ | CA1 | P00915 | 3/20 | 0.48 |
| ▸ | CA2 | P00918 | 3/20 | 0.48 |
| ▸ | CA12 | O43570 | 3/20 | 0.48 |
| ▸ | CA9 | Q16790 | 3/20 | 0.48 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.48 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.48 |
| ▸ | NPC1 | O15118 | 2/20 | 0.46 |
| ▸ | RAB9A | P51151 | 2/20 | 0.46 |
| ▸ | MEN1 | O00255 | 2/20 | 0.46 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.46 |
| ▸ | CES2 | O00748 | 1/20 | 0.46 |
| ▸ | CES1 | P23141 | 1/20 | 0.46 |
| ▸ | HPGD | P15428 | 3/20 | 0.45 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.45 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.45 |
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 SCHEMBL28102361 | 1.00 | TSHR (0.61) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL30489134 | 1.00 | TSHR (0.61) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL11123126 | 0.92 | LMNA (0.65) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL248686 | 0.92 | LMNA (0.65) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL28034790 | 0.91 | LMNA (0.50) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL2904564 | 0.89 | LMNA (0.61) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL6518753 | 0.89 | LMNA (0.61) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL7627695 | 0.89 | LMNA (0.61) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL5070324 | 0.89 | LMNA (0.61) | TSHRALOX12LMNAACHECA1 | |
| Toluene SCHEMBL3973760 | 0.89 | LMNA (0.61) | TSHRALOX12LMNAACHECA1 |
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 55 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108333358-A | A kind of screening technique of immunoaffinity purification eluent | 深圳市新产业生物医学工程股份有限公司 | 2018-07-27 | — | — | CN | claimed |
| CN-104045513-A | 4-substituted-1-chloro-2-(4-fluorobenzyl)benzene, its preparation method and application as intermediate in preparation of anti-type II diabetes drugs | IKON PHARMACEUTICALS LLC | 2014-09-17 | — | — | CN | claimed |
| WO-2012127302-A1 | ACID ADDITION SALTS OF (3,5-BIS TRIFLUOROMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3YL-PYRIMIDIN-2YLAMINO)-PHENYL]-BENZAMIDE | NATCO PHARMA LIMITED (IN) | 2012-09-27 | — | — | WO | claimed |
| CN-101862461-B | Gadolinium-containing macromolecular contrast agent for specific imaging of lymphatic system and preparation method thereof | SH NAT ENG RES CT NANOTECH CO | 2012-01-04 | — | — | CN | claimed |
| CN-101862461-A | Gadolinium-containing macromolecular contrast agent for specific imaging of lymphatic system and preparation method thereof | SH NAT ENG RES CT NANOTECH CO | 2010-10-20 | — | — | CN | claimed |
| CN-1307169-C | Conversion of tetrahydroxybutane to tetrahydrofuran | DU PONT (CH) | 2007-03-28 | — | — | CN | claimed |
| CN-1585760-A | Conversion of tetrahydroxybutane to tetrahydrofuran | DU PONT (US) | 2005-02-23 | — | — | CN | claimed |
| CN-115702139-A | Use of strobilurin-type compounds to control phytopathogenic fungi containing the amino acid substitution F129L in the mitochondrial cytochrome b protein conferring tolerance to Qo inhibitor V | 巴斯夫欧洲公司 | 2023-02-14 | — | — | CN | disclosed |
| WO-2021160134-A1 | PREPARATION METHOD FOR AND CRYSTAL FORM OF 3-ARYLOXY-3-FIVE-MEMBERED HETEROARYL-PROPYLAMINE COMPOUND | 漳州片仔癀药业股份有限公司 | 2021-08-19 | — | — | WO | disclosed |
| CN-111491926-A | Novel method for producing 5, 5-disubstituted-4, 5-dihydroisoxazoles | 组合化学工业株式会社 | 2020-08-04 | — | — | CN | disclosed |
| CN-107011290-B | Process for producing tetrahydrofuran | 三菱化学株式会社 | 2019-07-26 | — | — | CN | disclosed |
| CN-108997297-A | A kind of preparation method of Nebivolol Intermediates, the intermediate for being used to prepare the Nebivolol Intermediates and preparation method thereof | 浙江海翔药业股份有限公司 | 2018-12-14 | — | — | CN | disclosed |
| EP-3344620-A1 | 1-(4-(2-((1-(3,4-DIFLUOROPHENYL)-1H-PYRAZOL-3-YL)METHOXY)ETHYL) PIPERAZIN-1-YL)ETHANONE SALTS | Laboratorios Del. Dr. Esteve, S.A. (ES) | 2018-07-11 | — | — | EP | disclosed |
| CN-1198748-A | Polyfluoroalkyl tryptophan tripeptide thrombin inhibitors | HOECHST MARION ROUSSEL INC (US) | 1998-11-11 | — | — | CN | disclosed |
| US-5595993-A | Antischemic piperazinyl- and piperidinyl-cyclohexanes | BRISTOL-MYERS SQUIBB COMPANY (US) | 1997-01-21 | — | — | US | disclosed |
| EP-0560669-B1 | Piperazinyl-and piperidinyl-cyclohexenes and cyclohexanes | BRISTOL MYERS SQUIBB CO (US) | 1995-06-14 | — | — | EP | disclosed |
| US-5352678-A | Dopaminergic agents | BRISTOL-MYERS SQUIBB CO. (US) | 1994-10-04 | — | — | US | disclosed |
| EP-0560669-A1 | Piperazinyl-and piperidinyl-cyclohexenes and cyclohexanes | Bristol-Myers Squibb Company (US) | 1993-09-15 | — | — | EP | disclosed |
| US-4596679-A | Multiple-step process for the preparation of 3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate | BASF AKTIENGESELLSCHAFT (DE) | 1986-06-24 | — | — | US | disclosed |
| US-4596678-A | Multiple-step process for the preparation of hexamethylene diisocyanate-1,6 and/or isomeric aliphatic diisocyanates with six carbon atoms in the alkylene residue | BASF AKTIENGESELLSCHAFT (DE) | 1986-06-24 | — | — | US | disclosed |