Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
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 | |
|---|---|---|---|---|
| SCHEMBL205340 | 0.98 | — | — | |
| Hydrochloric Acid SCHEMBL29056177 | 0.96 | — | — | |
| Methane SCHEMBL28866129 | 0.96 | — | — | |
| Fluoride SCHEMBL4200942 | 0.96 | — | — | |
| Bromide SCHEMBL2230107 | 0.96 | — | — | |
| Hydrochloric Acid SCHEMBL27873621 | 0.96 | — | — | |
| Ammonia Solution, Strong SCHEMBL28942173 | 0.96 | — | — | |
| Hydrochloric Acid SCHEMBL59758 | 0.96 | — | — | |
| Bromide SCHEMBL27776866 | 0.96 | — | — | |
| Iodide SCHEMBL898867 | 0.96 | — | — |
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-115894199-B | Preparation method of alpha, gamma-unsaturated dienone | 山东新和成维生素有限公司 | 2024-04-02 | — | — | CN | claimed |
| CN-115894199-A | Preparation method of alpha, gamma-unsaturated dienone | 山东新和成维生素有限公司 | 2023-04-04 | — | — | CN | claimed |
| CN-115433103-A | Synthesis method of isophorone nitrile | 山东新和成维生素有限公司 | 2022-12-06 | — | — | CN | claimed |
| CN-105038997-A | Method for synchronously preparing biodiesel and glycerol carbonate through ionic liquid and catalytic grease | GUANGZHOU INST ENERGY CONV CAS | 2015-11-11 | — | — | CN | claimed |
| CN-115894199-B | Preparation method of alpha, gamma-unsaturated dienone | 山东新和成维生素有限公司 | 2024-04-02 | — | — | CN | disclosed |
| CN-115433103-B | Synthesis method of isophorone nitrile | 山东新和成维生素有限公司 | 2023-08-18 | — | — | CN | disclosed |
| CN-115894199-A | Preparation method of alpha, gamma-unsaturated dienone | 山东新和成维生素有限公司 | 2023-04-04 | — | — | CN | disclosed |
| CN-115433103-A | Synthesis method of isophorone nitrile | 山东新和成维生素有限公司 | 2022-12-06 | — | — | CN | disclosed |
| CN-107200787-B | A kind of imidazoles alginate ionic liquid and its synthetic method | 四川大学 | 2019-08-13 | — | — | CN | disclosed |
| CN-107200787-A | A kind of imidazoles alginate ionic liquid and its synthetic method | 四川大学 | 2017-09-26 | — | — | CN | disclosed |
| CN-105038997-A | Method for synchronously preparing biodiesel and glycerol carbonate through ionic liquid and catalytic grease | GUANGZHOU INST ENERGY CONV CAS | 2015-11-11 | — | — | CN | disclosed |