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 | |
|---|---|---|---|---|
| SCHEMBL11405021 | 0.95 | — | — | |
| SCHEMBL28330532 | 0.95 | ALDH1A1 (1.00) | — | |
| SCHEMBL78819 | 0.95 | — | — | |
| Benzene SCHEMBL28614243 | 0.84 | ALDH1A1 (0.77) | — | |
| SCHEMBL27675868 | 0.81 | — | — | |
| Thiocyanic Acid SCHEMBL27986353 | 0.80 | — | — | |
| SCHEMBL1813030 | 0.78 | ALDH1A1 (0.67) | — | |
| Maleic Acid SCHEMBL21708404 | 0.71 | ALDH1A1 (0.56) | — | |
| 1,1-Dichloroethene SCHEMBL6010214 | 0.70 | — | — | |
| 1,1-Dichloroethene SCHEMBL27847088 | 0.68 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106278969-A | A kind of method of green syt 1 isothiocyanic acid base 2 chlorine 2 propylene | 江西邦浦医药化工有限公司 | 2017-01-04 | — | — | CN | claimed |
| EP-0826028-B1 | AZEOTROPE-LIKE COMPOSITIONS AND THEIR USE | MINNESOTA MINING & MFG (US) | 2008-09-24 | — | — | EP | disclosed |
| US-6288018-B1 | CLEANING COMPOUND MIXTURES COMPRISING PERFLUOROBUTYL ETHYL ETHERS AND METHANOL, ETHANOL OR A HALOGENATED LOWER ALKYL SOLVENT | 3M INNOVATIVE PROPERTIES COMPANY | 2001-09-11 | — | — | US | disclosed |
| US-6235700-B1 | CLEANING | 3M INNOVATIVE PROPERTIES COMPANY | 2001-05-22 | — | — | US | disclosed |
| US-5814595-A | PERFLUOROALKYL ETHYL ETHERS WITH KETONES, ESTERS, DISILOXANES AND ETHERS | MINNESOTA MINING AND MANUFACTURING COMPANY (US) | 1998-09-29 | — | — | US | disclosed |