Known targets — ChEMBL curated mechanism
ABL1ACEACHEACVR1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALKAVPR1AAVPR2BCHEBCRCA2CACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCASRCCR5CDK4CDK6CFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNA3CHRNA7CHRNB1CHRNB4CHRNDCHRNECHRNGCOXFA4COXFA4L2CRBNCSF1RCUL4ACYP19A1DDB1DPP4DRD1DRD2DRD3DRD4EDNRAEGFREML4ERBB2ERBB4ESR1ESR2FGFR1FGFR3FLT1FLT3FLT4GAAGABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGHSRGLAGNRHRGPD2GRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BGSTP1HCN4HCRTR1HCRTR2HDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HRH2HRH3HSD11B1HSP90AA1HSP90AB1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IMPDH1IMPDH2ITGA2BITGB3ITKJAK1JAK2KCNA1KCNA10KCNA2KCNA3KCNA4KCNA5KCNA6KCNA7KCNB1KCNB2KCNC1KCNC2KCNC3KCNC4KCND1KCND2KCND3KCNF1KCNG1KCNG2KCNG3KCNG4KCNH1KCNH2KCNH3KCNH4KCNH5KCNH6KCNH7KCNH8KCNJ2KCNJ3KCNJ5KCNK3KCNK9KCNQ1KCNQ2KCNQ3KCNQ4KCNQ5KCNS1KCNS2KCNS3KCNV1KCNV2KDRKITKLKB1LCKMMAOAMAOBMAPK14METMMP1MMP13MMP7MMP8MT-ND1MT-ND2MT-ND3MT-ND4MT-ND4LMT-ND5MT-ND6NDUFA1NDUFA10NDUFA11NDUFA12NDUFA13NDUFA2NDUFA3NDUFA5NDUFA6NDUFA7NDUFA8NDUFA9NDUFAB1NDUFAF1NDUFAF2NDUFAF3NDUFAF4NDUFB1NDUFB10NDUFB11NDUFB2NDUFB3NDUFB4NDUFB5NDUFB6NDUFB7NDUFB8NDUFB9NDUFC1NDUFC2NDUFS1NDUFS2NDUFS3NDUFS4NDUFS5NDUFS6NDUFS7NDUFS8NDUFV1NDUFV2NDUFV3NR3C1NS5ANTRK1NTRK2NTRK3ODC1OPRD1OPRK1OPRM1P2RY12PAHPARP1PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDE5APDE7APDE7BPDE8APDE8BPDGFRAPDGFRBPIK3CAPIK3CDPNPPOLA1POLA2POLD1POLD2POLD3POLD4POLEPOLE2POLE3PPARGPRIM1PRIM2PRKCAPRKCBPRKCDPRKCEPRKCGPRKCHPRKCIPRKCQPRKCZPRKD1PRKD3PTGS1PTGS2RBX1RENRETROCK1ROCK2RPE65RRM1RRM2RRM2BS1PR1S1PR2S1PR3S1PR4S1PR5SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC18A2SLC6A1SLC6A2SLC6A3SLC6A4SLC9A3SRCTACR1TOP1TOP2ATOP2BTTRTYMPdacAdacBdacCembAfolAftsIgyrAgyrBmrcAmrcBmrdAparCparEpolrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 known ✓ | P22303 | 1/20 | 0.52 |
| ▸ | EGFR known ✓ | P00533 | 1/20 | 0.39 |
| ▸ | JAK1 known ✓ | P23458 | 1/20 | 0.39 |
| ▸ | LMNA | P02545 | 4/20 | 0.52 |
| ▸ | ALOX12 | P18054 | 2/20 | 0.52 |
| ▸ | TSHR | P16473 | 1/20 | 0.52 |
| ▸ | AKT1 | P31749 | 1/20 | 0.48 |
| ▸ | CES2 | O00748 | 1/20 | 0.46 |
| ▸ | CES1 | P23141 | 1/20 | 0.46 |
| ▸ | TGM2 | P21980 | 2/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.42 |
| ▸ | MAPT | P10636 | 4/20 | 0.42 |
| ▸ | HPGD | P15428 | 3/20 | 0.42 |
| ▸ | MEN1 | O00255 | 2/20 | 0.42 |
| ▸ | NPC1 | O15118 | 2/20 | 0.42 |
| ▸ | RAB9A | P51151 | 2/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.42 |
| ▸ | THRB | P10828 | 1/20 | 0.42 |
| ▸ | HTT | P42858 | 1/20 | 0.42 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.42 |
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 SCHEMBL16040377 | 0.98 | LMNA (0.55) | LMNAALOX12TSHRACHEAKT1 | |
| Toluene SCHEMBL1667838 | 0.98 | LMNA (0.55) | LMNAALOX12TSHRACHEAKT1 | |
| Toluene SCHEMBL27549807 | 0.95 | LMNA (0.52) | LMNAALOX12TSHRACHEAKT1 | |
| P-Xylene SCHEMBL9305659 | 0.87 | LMNA (0.56) | LMNAACHEAKT1CES2CES1 | |
| P-Xylene SCHEMBL30781960 | 0.87 | LMNA (0.56) | LMNAACHEAKT1CES2CES1 | |
| Toluene SCHEMBL28328688 | 0.87 | LMNA (0.44) | LMNAALOX12TSHRACHEAKT1 | |
| O-Xylene SCHEMBL27882260 | 0.86 | AKT1 (0.48) | LMNAALOX12TSHRACHEAKT1 | |
| M-Xylene SCHEMBL30345558 | 0.84 | TP53 (0.56) | LMNAACHEAKT1ALDH1A1MAPT | |
| Toluene SCHEMBL3716260 | 0.84 | LMNA (0.50) | LMNAALOX12TSHRACHEAKT1 | |
| Toluene SCHEMBL27671278 | 0.84 | ALDH1A1 (0.50) | LMNAALOX12TSHRACHEAKT1 |
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 11 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101412707-A | Duloxetine derivative and preparation thereof | UNIV HEBEI TECHNOLOGY (CN) | 2009-04-22 | — | — | CN | claimed |
| CN-103408482-B | Phenyl volution oxime ether enol ester compounds and uses thereof | ZHEJIANG UNIVERSITY (CN) | 2016-04-27 | — | — | CN | disclosed |
| CN-103965464-A | Preparation method and application of second monomer for acrylonitrile-based copolymer solid-solid phase change material | UNIV TIANJIN POLYTECHNIC | 2014-08-06 | — | — | CN | disclosed |
| CN-103755718-A | Trichodermin C8 unsaturated acid ester derivative and application thereof | UNIV ZHEJIANG | 2014-04-30 | — | — | CN | disclosed |
| CN-103408482-A | Phenyl spiro-oxime-ether enol ester compounds and applications thereof | UNIV ZHEJIANG | 2013-11-27 | — | — | CN | disclosed |
| CN-101665473-B | Substituted benzene propenyl piperazinyl alkyl polyhydric benzamide compound and preparation method and application thereof | UNIV BEIJING TECHNOLOGY | 2011-05-11 | — | — | CN | disclosed |
| CN-101665473-A | Substituted benzene propenyl piperazinyl alkyl polyhydric benzamide compound and preparation method and application thereof | UNIV BEIJING TECHNOLOGY | 2010-03-10 | — | — | CN | disclosed |
| CN-101412707-A | Duloxetine derivative and preparation thereof | UNIV HEBEI TECHNOLOGY (CN) | 2009-04-22 | — | — | CN | disclosed |
| CN-101412708-A | Duloxetine derivative and preparation thereof | UNIV HEBEI TECHNOLOGY (CN) | 2009-04-22 | — | — | CN | disclosed |
| CN-101208365-A | Compositions for brightness enhancing films | GEN ELECTRIC (US) | 2008-06-25 | — | — | CN | disclosed |
| CN-85108692-A | Polyglycol ether is at the graft copolymerization of polyurethane surface | — | 1987-06-24 | — | — | CN | disclosed |