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 | |
|---|---|---|---|---|
| ▸ | GRIN2A known ✓ | Q12879 | 1/20 | 0.63 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.58 |
| ▸ | DHFR known ✓ | P00374 | 1/20 | 0.52 |
| ▸ | GRIN2D | O15399 | 1/20 | 0.63 |
| ▸ | GRIN2B | Q13224 | 1/20 | 0.63 |
| ▸ | GRIN2C | Q14957 | 1/20 | 0.63 |
| ▸ | ACMSD | Q8TDX5 | 4/20 | 0.59 |
| ▸ | IDO1 | P14902 | 1/20 | 0.59 |
| ▸ | MAPT | P10636 | 3/20 | 0.58 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.58 |
| ▸ | MITF | O75030 | 1/20 | 0.58 |
| ▸ | GAA | P10253 | 1/20 | 0.58 |
| ▸ | NCOA1 | Q15788 | 1/20 | 0.58 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.58 |
| ▸ | NCOA3 | Q9Y6Q9 | 1/20 | 0.58 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.53 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.53 |
| ▸ | HPGD | P15428 | 2/20 | 0.53 |
| ▸ | CA12 | O43570 | 1/20 | 0.52 |
| ▸ | CA1 | P00915 | 1/20 | 0.52 |
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 SCHEMBL8972205 | 1.00 | GRIN2D (0.63) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| Water SCHEMBL9497897 | 0.98 | GRIN2D (0.61) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| Water SCHEMBL9498597 | 0.98 | GRIN2D (0.61) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| SCHEMBL6460 | 0.98 | GRIN2D (0.66) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| SCHEMBL29358330 | 0.98 | GRIN2D (0.66) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| SCHEMBL4956923 | 0.96 | GRIN2D (0.63) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| Potassium SCHEMBL7181725 | 0.96 | GRIN2D (0.63) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| SCHEMBL10647693 | 0.96 | GRIN2D (0.63) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| SCHEMBL9017415 | 0.96 | GRIN2D (0.63) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD | |
| SCHEMBL5964696 | 0.96 | GRIN2D (0.63) | GRIN2DGRIN2AGRIN2BGRIN2CACMSD |
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 |
|---|---|---|---|---|---|---|---|
| EP-0698234-A1 | COMPOSITION AND USE | ZENECA LIMITED (GB) | 1996-02-28 | — | — | EP | disclosed |
| WO-1994023344-A1 | COMPOSITION AND USE | ZENECA LIMITED (GB) | 1994-10-13 | — | — | WO | disclosed |