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 7)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.30 |
| ▸ | CA1 | P00915 | 2/20 | 0.35 |
| ▸ | CA2 | P00918 | 2/20 | 0.35 |
| ▸ | CA9 | Q16790 | 1/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.30 |
| ▸ | TSHR | P16473 | 1/20 | 0.30 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL23530434 | 0.98 | CA1 (0.36) | CA1CA2CA9MEN1ALDH1A1 | |
| SCHEMBL272976 | 0.98 | CA1 (0.36) | CA1CA2CA9MEN1ALDH1A1 | |
| SCHEMBL29074252 | 0.98 | CA1 (0.36) | CA1CA2CA9MEN1ALDH1A1 | |
| Lithium Ion SCHEMBL28670483 | 0.93 | CA1 (0.36) | CA1CA2CA9 | |
| Potassium Ion SCHEMBL28357766 | 0.93 | CA1 (0.36) | CA1CA2CA9 | |
| SCHEMBL11315211 | 0.79 | — | — | |
| SCHEMBL1308988 | 0.75 | ALDH1A1 (0.47) | MEN1ALDH1A1TSHRKMT2A | |
| SCHEMBL26976755 | 0.75 | ALDH1A1 (0.47) | MEN1ALDH1A1TSHRKMT2A | |
| SCHEMBL15420731 | 0.74 | ENPEP (0.42) | CA1CA2CA9ALDH1A1TSHR | |
| Water SCHEMBL11884903 | 0.74 | SLC22A6 (0.31) | — |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3455394-B1 | NITROGEN SUBSTITUTED AROMATIC TRIAZOLES AS CORROSION CONTROL AGENTS | BL TECHNOLOGIES INC (US) | 2023-04-05 | — | — | EP | disclosed |
| EP-1109779-B8 | NOVEL MERCAPTANS AND DISULFIDES | BIONUMERIK PHARMACEUTICALS INC (US) | 2009-05-27 | — | — | EP | disclosed |
| EP-1109779-B1 | NOVEL MERCAPTANS AND DISULFIDES | BIONUMERIK PHARMACEUTICALS INC (US) | 2009-03-11 | — | — | EP | disclosed |
| EP-1109779-A4 | NOVEL MERCAPTANS AND DISULFIDES | BIONUMERIK PHARMACEUTICALS INC (US) | 2003-04-16 | — | — | EP | disclosed |
| EP-1109779-A1 | NOVEL MERCAPTANS AND DISULFIDES | BIONUMERIK PHARMACEUTICALS, INC. (US) | 2001-06-27 | — | — | EP | disclosed |
| US-6160167-A | Mercaptans and disulfides | BIONUMERIK PHARMACEUTICALS, INC. (US) | 2000-12-12 | — | — | US | disclosed |
| WO-2000012469-A1 | NOVEL MERCAPTANS AND DISULFIDES | BIONUMERIK PHARMACEUTICALS, INC. (US) | 2000-03-09 | — | — | WO | disclosed |