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 | |
|---|---|---|---|---|
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.34 |
| ▸ | TSHR | P16473 | 2/20 | 0.42 |
| ▸ | KCNN4 | O15554 | 1/20 | 0.38 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.38 |
| ▸ | CES2 | O00748 | 1/20 | 0.37 |
| ▸ | CES1 | P23141 | 1/20 | 0.37 |
| ▸ | RAB9A | P51151 | 2/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.36 |
| ▸ | GAA | P10253 | 2/20 | 0.36 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.36 |
| ▸ | HTT | P42858 | 1/20 | 0.36 |
| ▸ | NPC1 | O15118 | 1/20 | 0.36 |
| ▸ | SRC | P12931 | 1/20 | 0.35 |
| ▸ | CA4 | P22748 | 2/20 | 0.34 |
| ▸ | CA6 | P23280 | 1/20 | 0.34 |
| ▸ | CA5A | P35218 | 1/20 | 0.34 |
| ▸ | CA7 | P43166 | 1/20 | 0.34 |
| ▸ | ENPP2 | Q13822 | 1/20 | 0.34 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.34 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.34 |
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 | |
|---|---|---|---|---|
| SCHEMBL28136616 | 0.98 | TSHR (0.43) | TSHRKCNN4KMT2ACES2CES1 | |
| Water SCHEMBL27605362 | 0.78 | TSHR (0.43) | TSHRKCNN4KMT2ACES2CES1 | |
| Water SCHEMBL27605361 | 0.76 | TSHR (0.42) | TSHRKCNN4KMT2ACES2CES1 | |
| Water SCHEMBL27756194 | 0.76 | KCNN4 (0.42) | TSHRKCNN4KMT2ACES2CES1 | |
| Hydrochloric Acid SCHEMBL27777007 | 0.74 | KCNN4 (0.41) | TSHRKCNN4KMT2ACES2CES1 | |
| SCHEMBL5778129 | 0.65 | KMT2A (0.44) | TSHRKCNN4KMT2ACES2CES1 | |
| Oxalic Acid SCHEMBL1240224 | 0.64 | TRPV6 (0.43) | TSHRCES2CES1ALDH1A1SMN1; SMN2 | |
| SCHEMBL1237453 | 0.64 | KMT2A (0.42) | TSHRKCNN4KMT2ACES2CES1 | |
| Water SCHEMBL27679894 | 0.63 | TRPV6 (0.55) | CA4CA6CA5ACA7ENPP2 | |
| Water SCHEMBL27497650 | 0.63 | TRPV6 (0.41) | TSHRKMT2AALDH1A1CA4CA6 |
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 14 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102781933-B | Substituted benzazepines as modulators of TOLL-like receptors | VENTIRX PHARMACEUTICALS, INC. (US) | 2016-01-20 | — | — | CN | disclosed |
| CN-102356068-B | 2,3-diaryl- or heteroaryl-substituted 1,1,1-trifluoro-2-hydroxypropyl compounds | HOFFMANN LA ROCHE | 2014-04-23 | — | — | CN | disclosed |
| CN-103748076-A | ROR gamma T inhibitors | MERCK SHARP & DOHME | 2014-04-23 | — | — | CN | disclosed |
| CN-103748086-A | Pyridine-and pyrazine derivatives | MERCK PATENT GMBH | 2014-04-23 | — | — | CN | disclosed |
| CN-103339141-A | C-28 amines of c-3 modified betulinic acid derivatives as hiv maturation inhibitors | BRISTOL MYERS SQUIBB CO | 2013-10-02 | — | — | CN | disclosed |
| CN-102781933-A | Substituted benzazepines as modulators of TOLL-like receptors | VENTIRX PHARMACEUTICALS INC | 2012-11-14 | — | — | CN | disclosed |
| CN-102307872-A | BCL-2-selectively apoptosis-inducing agents for the treatment of cancer and immune diseases | ABBOTT LAB | 2012-01-04 | — | — | CN | disclosed |
| CN-102282129-A | Apoptosis-inducing agents for the treatment of cancer and immune and autoimmune diseases | — | 2011-12-14 | — | — | CN | disclosed |
| CN-102137866-A | Oxindole compounds | CYLENE PHARMACEUTICALS INC | 2011-07-27 | — | — | CN | disclosed |
| CN-101970394-A | Novel cyclic hydrocarbon compounds for the treatment of diseases | LEO PHARMA AS | 2011-02-09 | — | — | CN | disclosed |
| CN-101848896-A | Isoquinolinyl and isoindolinyl derivatives as histamine-3 antagonists | WYETH CORP | 2010-09-29 | — | — | CN | disclosed |
| CN-101842366-A | Azacyclylisoquinolinone and azacyclylisoindolone derivatives as histamine-3 antagonists | WYETH CORP | 2010-09-22 | — | — | CN | disclosed |
| CN-101611019-A | The big ring serum prothrombin conversion accelerator (SPCA) a inhibitor that can be used as anticoagulant | BRISTOL MYERS SQUIBB CO (US) | 2009-12-23 | — | — | CN | disclosed |
| CN-1653042-A | Aminoalcohol derivatives as beta-3 adrenergic receptor agonists | FUJISAWA PHARMACEUTICAL CO (JP) | 2005-08-10 | — | — | CN | disclosed |