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 10)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRA known ✓ | P10827 | 2/20 | 0.56 |
| ▸ | THRB known ✓ | P10828 | 2/20 | 0.56 |
| ▸ | TP53 | P04637 | 1/20 | 0.67 |
| ▸ | TSHR | P16473 | 1/20 | 0.67 |
| ▸ | PLA2G4B | P0C869 | 6/20 | 0.65 |
| ▸ | RARB | P10826 | 3/20 | 0.61 |
| ▸ | PLA2G4A | P47712 | 1/20 | 0.58 |
| ▸ | GAA | P10253 | 1/20 | 0.56 |
| ▸ | NR5A1 | Q13285 | 1/20 | 0.56 |
| ▸ | ABCG2 | Q9UNQ0 | 1/20 | 0.55 |
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 SCHEMBL7207837 | 1.00 | TP53 (0.67) | TP53TSHRPLA2G4BRARBPLA2G4A | |
| SCHEMBL28402209 | 0.98 | TP53 (0.69) | TP53TSHRPLA2G4BRARBPLA2G4A | |
| SCHEMBL28980597 | 0.98 | TP53 (0.69) | TP53TSHRPLA2G4BRARBPLA2G4A | |
| SCHEMBL10990486 | 0.98 | TP53 (0.69) | TP53TSHRPLA2G4BRARBPLA2G4A | |
| SCHEMBL10992160 | 0.92 | ABCG2 (0.58) | TP53TSHRPLA2G4BRARBPLA2G4A | |
| SCHEMBL10689975 | 0.87 | PLK1 (0.65) | TP53TSHRPLA2G4BGAAABCG2 | |
| SCHEMBL28657555 | 0.84 | TP53 (0.67) | TP53TSHRPLA2G4BRARBPLA2G4A | |
| SCHEMBL28432501 | 0.84 | TP53 (0.61) | TP53TSHRPLA2G4BRARBPLA2G4A | |
| SCHEMBL6538549 | 0.83 | TP53 (0.64) | TP53TSHRPLA2G4BRARBPLA2G4A | |
| SCHEMBL533825 | 0.82 | TP53 (0.77) | TP53TSHRPLA2G4BRARBPLA2G4A |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0622359-B1 | Quinoxaline compound, liquid crystal composition containing the compound, liquid crystal device using the composition, display apparatus and display method | CANON KK (JP) | 2003-03-19 | — | — | EP | disclosed |
| US-5512209-A | IMPROVED RESPONSE CHARACTERISTICS AND HIGH CONTRAST; DISPOSING COMPOSITION BETWEEN ELECTRODE PLATES | CANON KABUSHIKI KAISHA (JP) | 1996-04-30 | — | — | US | disclosed |
| EP-0622359-A1 | Quinoxaline compound, liquid crystal composition containing the compound, liquid crystal device using the composition, display apparatus and display method | CANON KABUSHIKI KAISHA (JP) | 1994-11-02 | — | — | EP | disclosed |