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 | 1/20 | 0.41 |
| ▸ | HAO1 | Q9UJM8 | 3/20 | 0.98 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.52 |
| ▸ | MAPK14 | Q16539 | 1/20 | 0.52 |
| ▸ | ERCC5 | P28715 | 4/20 | 0.48 |
| ▸ | FEN1 | P39748 | 4/20 | 0.48 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.48 |
| ▸ | HTT | P42858 | 1/20 | 0.45 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.45 |
| ▸ | HSD11B1 | P28845 | 1/20 | 0.44 |
| ▸ | TAOK1 | Q7L7X3 | 1/20 | 0.43 |
| ▸ | TAOK3 | Q9H2K8 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.42 |
| ▸ | LMNA | P02545 | 2/20 | 0.42 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.42 |
| ▸ | IGF1R | P08069 | 1/20 | 0.42 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.41 |
| ▸ | BLM | P54132 | 1/20 | 0.41 |
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 SCHEMBL11227425 | 1.00 | HAO1 (0.98) | HAO1MAPK1MAPK14ERCC5FEN1 | |
| SCHEMBL11224856 | 0.99 | HAO1 (1.00) | HAO1MAPK1MAPK14ERCC5FEN1 | |
| SCHEMBL7079687 | 0.86 | HAO1 (0.77) | HAO1MAPK1MAPK14ERCC5FEN1 | |
| SCHEMBL11224194 | 0.86 | HAO1 (0.77) | HAO1MAPK1MAPK14HTTCYP1A2 | |
| SCHEMBL8527467 | 0.78 | HAO1 (0.64) | HAO1MAPK1MAPK14HTTTAOK1 | |
| SCHEMBL14360065 | 0.78 | HAO1 (0.64) | HAO1MAPK1MAPK14HTTHSD11B1 | |
| SCHEMBL7083547 | 0.77 | HAO1 (0.64) | HAO1MAPK1MAPK14HTTTAOK1 | |
| SCHEMBL11230348 | 0.76 | HAO1 (0.62) | HAO1ERCC5FEN1PTPN1HTT | |
| SCHEMBL395087 | 0.75 | GID4 (0.62) | HAO1MAPK1MAPK14ALDH1A1IGF1R | |
| SCHEMBL29842306 | 0.75 | GID4 (0.62) | HAO1MAPK1MAPK14ALDH1A1IGF1R |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4336397-A | 2,4-Dioxo-4-substituted-1-butanoic acid derivatives useful in treating urinary tract calcium oxalate lithiasis | MERCK & CO., INC. (US) | 1982-06-22 | — | — | US | claimed |
| US-4336397-A | 2,4-Dioxo-4-substituted-1-butanoic acid derivatives useful in treating urinary tract calcium oxalate lithiasis | MERCK & CO., INC. (US) | 1982-06-22 | — | — | US | disclosed |