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.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.41 |
| ▸ | HTR1B known ✓ | P28222 | 1/20 | 0.31 |
| ▸ | TSHR | P16473 | 2/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.50 |
| ▸ | ADH1B | P00325 | 3/20 | 0.44 |
| ▸ | ADH1A | P07327 | 3/20 | 0.44 |
| ▸ | ADH7 | P40394 | 3/20 | 0.44 |
| ▸ | PAOX | Q6QHF9 | 1/20 | 0.43 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | GLA | P06280 | 1/20 | 0.41 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.39 |
| ▸ | CA1 | P00915 | 1/20 | 0.37 |
| ▸ | TP53 | P04637 | 1/20 | 0.36 |
| ▸ | ANPEP | P15144 | 1/20 | 0.35 |
| ▸ | ADH1C | P00326 | 2/20 | 0.33 |
| ▸ | HRH4 | Q9H3N8 | 2/20 | 0.32 |
| ▸ | HRH3 | Q9Y5N1 | 2/20 | 0.32 |
| ▸ | MCL1 | Q07820 | 1/20 | 0.32 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL3910352 | 1.00 | — | — | |
| SCHEMBL17626634 | 0.95 | TSHR (0.53) | TSHRALDH1A1ADH1BADH1AADH7 | |
| SCHEMBL15445 | 0.95 | — | — | |
| Methyl Alcohol SCHEMBL11565826 | 0.92 | PAOX (0.46) | TSHRALDH1A1ADH1BADH1AADH7 | |
| SCHEMBL6910828 | 0.91 | TSHR (0.50) | TSHRALDH1A1ADH1BADH1AADH7 | |
| SCHEMBL6934656 | 0.91 | TSHR (0.50) | TSHRALDH1A1ADH1BADH1AADH7 | |
| Bromide SCHEMBL3468246 | 0.91 | — | — | |
| SCHEMBL4745526 | 0.91 | TSHR (0.50) | TSHRALDH1A1ADH1BADH1AADH7 | |
| Propane SCHEMBL20526066 | 0.91 | TSHR (0.50) | TSHRALDH1A1ADH1BADH1AADH7 | |
| SCHEMBL7184374 | 0.91 | — | — |
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 39 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0375264-B1 | Biocidal compositions | ROHM & HAAS (US) | 1995-01-25 | — | — | EP | claimed |
| US-5322834-A | Synergistic microbicidal combinations containing 3-isothiazolin and commercial biocides | ROHM AND HAAS COMPANY (US) | 1994-06-21 | — | — | US | claimed |
| EP-0544418-A2 | Synergistic combinations of 2-methyl-3-isothiazolone and certain commercial biocides | ROHM AND HAAS COMPANY (US) | 1993-06-02 | — | — | EP | claimed |
| EP-0375264-A1 | Biocidal compositions | ROHM AND HAAS COMPANY (US) | 1990-06-27 | — | — | EP | claimed |
| EP-0375367-A2 | Biocidal compositions | ROHM AND HAAS COMPANY (US) | 1990-06-27 | — | — | EP | claimed |
| US-20150119490-A1 | DRY MORTAR AND EMULSION/DISPERSION BASED COMPOSITIONS | HERCULES INCORPORATED | 2015-04-30 | — | — | US | disclosed |
| EP-2817271-A1 | NANOCRYSTALLINE CELLULOSE (NCC) IN TAPE JOINT COMPOUND (JC) | Hercules Incorporated (US) | 2014-12-31 | — | — | EP | disclosed |
| EP-2586307-B1 | Synergistic microbicidal compositions containing 1,2-benzisothiazolin-3-one (BIT) and capric acid | ROHM & HAAS (US) | 2014-06-25 | — | — | EP | disclosed |
| US-20140135420-A1 | Ready-Mix Joint Compounds Using Non-Uniformly Substituted Carboxylmethylcellulose | HERCULES INCORPORATED (US) | 2014-05-15 | — | — | US | disclosed |
| EP-2586308-B1 | Synergistic microbicidal compositions containing 2-methyl-4-isothiazolin-3-one (MIT) or 1,2-benzisothiazolin-3-one (BIT) and propionic acid | ROHM & HAAS (US) | 2013-11-20 | — | — | EP | disclosed |
| EP-2586306-B1 | Synergistic microbicidal compositions containing 1,2-benzisothiazolin-3-one (BIT) and gluconic acid | ROHM & HAAS (US) | 2013-11-20 | — | — | EP | disclosed |
| EP-2586309-B1 | Synergistic microbicidal compositions containing 2-methyl-4-isothiazolin-3-one (MIT) or 1,2-benzisothiazolin-3-one (BIT) and maleic acid | ROHM & HAAS (US) | 2013-11-20 | — | — | EP | disclosed |
| US-5132306-A | Hexahydro-triethyl-triazine, treatment of industrial water systems | ROHM AND HAAS COMPANY (US) | 1992-07-21 | — | — | US | disclosed |
| US-5131939-A | Mixture with a-benzoyl-a-chloroformaldoxime | ROHM AND HAAS COMPANY (US) | 1992-07-21 | — | — | US | disclosed |
| US-5041457-A | Bactericides | ROHM AND HAAS COMPANY (US) | 1991-08-20 | — | — | US | disclosed |
| US-4990525-A | Inhibiting the growth of bacteria, fungi and algae | ROHM AND HAAS COMPANY (US) | 1991-02-05 | — | — | US | disclosed |
| US-4964892-A | DODECYLAMINE | ROHM AND HAAS COMPANY (US) | 1990-10-23 | — | — | US | disclosed |
| EP-0375264-A1 | Biocidal compositions | ROHM AND HAAS COMPANY (US) | 1990-06-27 | — | — | EP | disclosed |
| EP-0375367-A2 | Biocidal compositions | ROHM AND HAAS COMPANY (US) | 1990-06-27 | — | — | EP | disclosed |
| US-4906651-A | Synergistic microbicidal combinations containing 3-isothiazolone and commercial biocides | ROHM AND HAAS COMPANY (US) | 1990-03-06 | — | — | US | disclosed |