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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HDAC3 known ✓ | O15379 | 1/20 | 0.31 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.31 |
| ▸ | HDAC2 known ✓ | Q92769 | 1/20 | 0.31 |
| ▸ | HDAC8 known ✓ | Q9BY41 | 1/20 | 0.31 |
| ▸ | CA2 | P00918 | 4/20 | 0.50 |
| ▸ | TSHR | P16473 | 3/20 | 0.48 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.48 |
| ▸ | NFKB1 | P19838 | 2/20 | 0.48 |
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.48 |
| ▸ | USP2 | O75604 | 1/20 | 0.36 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.33 |
| ▸ | CA1 | P00915 | 3/20 | 0.32 |
| ▸ | SLC1A3 | P43003 | 1/20 | 0.32 |
| ▸ | SLC1A2 | P43004 | 1/20 | 0.32 |
| ▸ | SLC1A1 | P43005 | 1/20 | 0.32 |
| ▸ | LMNA | P02545 | 1/20 | 0.32 |
| ▸ | OR51E2 | Q9H255 | 1/20 | 0.31 |
| ▸ | FFAR3 | O14843 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| SCHEMBL5160557 | 0.97 | CA2 (0.52) | CA2TSHRCYP3A4NFKB1NPSR1 | |
| SCHEMBL4612400 | 0.92 | — | — | |
| SCHEMBL1913400 | 0.92 | CA2 (0.52) | CA2TSHRCYP3A4NFKB1NPSR1 | |
| Bicarbonate SCHEMBL3814863 | 0.88 | CA2 (0.54) | CA2TSHRCYP3A4NFKB1NPSR1 | |
| Sulfuric Acid SCHEMBL6659224 | 0.84 | CA2 (0.45) | CA2TSHRCYP3A4NFKB1NPSR1 | |
| SCHEMBL5079490 | 0.84 | CA2 (0.58) | CA2TSHRCYP3A4NFKB1NPSR1 | |
| SCHEMBL633800 | 0.84 | CA2 (0.58) | CA2TSHRCYP3A4NFKB1NPSR1 | |
| Acetic Acid SCHEMBL4079569 | 0.79 | CA2 (0.54) | CA2TSHRCYP3A4NFKB1NPSR1 | |
| Acetic Acid SCHEMBL18011981 | 0.79 | CA2 (0.54) | CA2TSHRCYP3A4NFKB1NPSR1 | |
| Acetoacetic Acid SCHEMBL28989893 | 0.79 | CA2 (0.41) | CA2TSHRCYP3A4NFKB1NPSR1 |
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 |
|---|---|---|---|---|---|---|---|
| EP-1750527-A1 | COMPOSITIONS AND METHOD FOR ENHANCING THE BIOAVAILABILITY OF CALCIUM AND MAGNESIUM IN DIETARY SUPPLEMENTS AND FOOD ADDITIVES | Wiley Organics, Inc. (US) | 2007-02-14 | — | — | EP | disclosed |
| WO-2005096846-A1 | COMPOSITION AND METHOD FOR ENHANCING THE BIOAVAILABILITY OF CALCIUM AND MAGNESIUM IN DIETARY SUPPLEMENTS AND FOOD ADDITIVES | WILEY ORGANICS, INC. (US) | 2005-10-20 | — | — | WO | disclosed |
| US-20040220266-A1 | Composition and method for enhancing the bioavailability of calcium and magnesium in dietary supplements and food additives | WILEY ORGANICS, INC. | 2004-11-04 | — | — | US | disclosed |
| US-20040106678-A1 | Compositions for the parenteral administration of calcium and magnesium | DOBBINS THOMAS A | 2004-06-03 | — | — | US | disclosed |
| US-20040048925-A1 | Composition and method for enhancing the bioavailability of calcium and magnesium in dietary supplements and food additives | WILEY ORGANICS, INC. | 2004-03-11 | — | — | US | disclosed |