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 2)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PTGS2 known ✓ | P35354 | 9/20 | 0.45 |
| ▸ | ENPP2 | Q13822 | 2/20 | 0.54 |
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 | |
|---|---|---|---|---|
| SCHEMBL8122557 | 0.97 | ENPP2 (0.56) | ENPP2PTGS2 | |
| SCHEMBL2376239 | 0.83 | ENPP2 (0.72) | ENPP2PTGS2 | |
| Water SCHEMBL17653839 | 0.76 | GAA (0.62) | ENPP2PTGS2 | |
| Water SCHEMBL27640560 | 0.75 | PSIP1 (0.56) | PTGS2 | |
| SCHEMBL10300269 | 0.75 | PTGS2 (0.62) | ENPP2PTGS2 | |
| SCHEMBL7677302 | 0.75 | PTGS2 (0.62) | ENPP2PTGS2 | |
| SCHEMBL17548700 | 0.75 | ENPP2 (0.62) | ENPP2PTGS2 | |
| SCHEMBL21627142 | 0.75 | ALDH1A1 (0.52) | — | |
| Water SCHEMBL22687010 | 0.74 | ENPP2 (0.54) | ENPP2PTGS2 | |
| Bromide SCHEMBL28502358 | 0.74 | ENPP2 (0.54) | ENPP2PTGS2 |
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 16 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103153945-B | 1-oximino-3-phenyl-propanes | HOFFMAN-LA ROCHE LTD. (CH) | 2016-03-02 | — | — | CN | disclosed |
| CN-103608346-A | Naphthyridine derivatives as inhibitors of hypoxia inducible factor (HIF) hydroxylase | FIBROGEN INC | 2014-02-26 | — | — | CN | disclosed |
| CN-103443097-A | Fused dihydrofuran compounds as GPR119 modulators for the treatment of diabetes, obesity and related disorders | BOEHRINGER INGELHEIM INT | 2013-12-11 | — | — | CN | disclosed |
| CN-103328482-A | New bicyclic compound for modulating G protein-coupled receptors | HANMI PHARM IND CO LTD | 2013-09-25 | — | — | CN | disclosed |
| CN-103153945-A | 1-oximino-3-phenyl-propanes | HOFFMANN LA ROCHE | 2013-06-12 | — | — | CN | disclosed |
| CN-102348674-A | Leukotriene b4 inhibitors | HOFFMANN LA ROCHE | 2012-02-08 | — | — | CN | disclosed |
| CN-101128461-B | Imidazo (1, 2-a) pyridine compounds as VEGF-R2 inhibitors | LILLY CO ELI | 2010-12-22 | — | — | CN | disclosed |
| CN-101128461-A | Imidazo (1, 2-a) pyridine compounds as VEGF-R2 inhibitors | LILLY CO ELI (US) | 2008-02-20 | — | — | CN | disclosed |
| CN-101048407-A | Bicyclic heteroaryl PDE4B inhibitors | PLEXXIKON INC (US) | 2007-10-03 | — | — | CN | disclosed |
| CN-1922151-A | Substituted azole derivatives, compositions, and methods of use | TRANSTECH PHARMA INC (US) | 2007-02-28 | — | — | CN | disclosed |
| CN-1263755-C | Pyrazolopyridine derivatives as selective COX-2 inhibitors | GLAXO GROUP LTD (GB) | 2006-07-12 | — | — | CN | disclosed |
| CN-1747936-A | Substituted azole derivatives as therapeutic agents | TRANSTECH PHARMA INC (US) | 2006-03-15 | — | — | CN | disclosed |
| CN-1703395-A | Aryl and heteroaryl compounds and methods of modulating blood coagulation | TRANSTECH PHARMA INC (US) | 2005-11-30 | — | — | CN | disclosed |
| CN-1155600-C | 2, 3-diaryl pyrazolo [1, 5-b ] pyridazine derivatives, their preparation and their use as cyclooxygenase 2 inhibitors | — | 2004-06-30 | — | — | CN | disclosed |
| CN-1332741-A | Pyrazolopyridine derivatives as selective COX-2 inhibitors | GLAZO GROUP LTD (GB) | 2002-01-23 | — | — | CN | disclosed |
| CN-1278263-A | 2,3-diaryl-pyrazolo [1,5-B] pyridazines derivatives, their prepn. and use as cyclooxygenase 2 (cox-2) inhibitors | GLAXO GROUP LTD (GB) | 2000-12-27 | — | — | CN | disclosed |