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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 2/20 | 0.50 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.50 |
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.50 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.50 |
| ▸ | ADRB3 known ✓ | P13945 | 1/20 | 0.50 |
| ▸ | TSHR | P16473 | 4/20 | 0.67 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.55 |
| ▸ | HTT | P42858 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.50 |
| ▸ | MAPT | P10636 | 1/20 | 0.50 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.46 |
| ▸ | HPGD | P15428 | 1/20 | 0.46 |
| ▸ | LMNA | P02545 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | CES2 | O00748 | 1/20 | 0.40 |
| ▸ | CA1 | P00915 | 1/20 | 0.39 |
| ▸ | CA2 | P00918 | 1/20 | 0.39 |
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 SCHEMBL1230289 | 1.00 | TSHR (0.67) | TSHRCYP3A4THRBMEN1HTT | |
| Water SCHEMBL11182903 | 1.00 | TSHR (0.67) | TSHRCYP3A4THRBMEN1HTT | |
| Water SCHEMBL10352169 | 0.96 | TSHR (0.63) | TSHRCYP3A4THRBMEN1HTT | |
| Water SCHEMBL36566 | 0.96 | TSHR (0.63) | TSHRCYP3A4THRBMEN1HTT | |
| Water SCHEMBL200504 | 0.96 | TSHR (0.63) | TSHRCYP3A4THRBMEN1HTT | |
| SCHEMBL28748446 | 0.96 | TSHR (0.71) | TSHRCYP3A4THRBMEN1HTT | |
| SCHEMBL15167 | 0.96 | — | — | |
| SCHEMBL8600029 | 0.96 | TSHR (0.71) | TSHRCYP3A4THRBMEN1HTT | |
| SCHEMBL439119 | 0.96 | TSHR (0.71) | TSHRCYP3A4THRBMEN1HTT | |
| Hydrazine SCHEMBL16701328 | 0.93 | TSHR (0.60) | TSHRCYP3A4THRBMEN1HTT |
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 45 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103570710-A | Praziquantel preparation process | SHANGHAI DESANO CHEMICAL PHARM | 2014-02-12 | — | — | CN | claimed |
| CN-101914023-B | Preparation method of optically pure 4-aryl-2-hydroxy-butyric ester | UNIV SHANGHAI JIAOTONG | 2013-05-22 | — | — | CN | claimed |
| CN-102399599-A | Methanol diesel oil manufacturing mode | RUOXIN CHEN | 2012-04-04 | — | — | CN | claimed |
| CN-101941900-A | Preparation method of optically pure 4-aryl-2-hydroxy-butyric acid | UNIV SHANGHAI JIAOTONG | 2011-01-12 | — | — | CN | claimed |
| CN-101914023-A | Preparation method of optically pure 4-aryl-2-hydroxy-butyric ester | UNIV SHANGHAI JIAOTONG | 2010-12-15 | — | — | CN | claimed |
| CN-101724474-A | Mode for preparing M15-M100 complexing methanol petrol and gas normal-temperature liquefaction mixed combustion technology | RUOXIN CHEN | 2010-06-09 | — | — | CN | claimed |
| CN-101386592-A | Method for preparing pitavastatin calcium raw material medicine using asymmetric hydrogenation | UNIV SHANGHAI JIAOTONG (CN) | 2009-03-18 | — | — | CN | claimed |
| CN-100453971-C | Electrostatic capacity type liquid sensor | UBUKATA IND CO LTD (JP) | 2009-01-21 | — | — | CN | claimed |
| CN-116217489-A | Antimony-based luminescent ionic liquid based on organic-inorganic hybrid metal halide structure, and preparation method and application thereof | 山东大学 | 2023-06-06 | — | — | CN | disclosed |
| CN-110392689-B | Thickening stabilizer and thickening stabilizing composition using same | 株式会社大赛璐 | 2022-10-28 | — | — | CN | disclosed |
| CN-110546214-B | Solvent composition for electronic device manufacture | 株式会社大赛璐 | 2022-10-28 | — | — | CN | disclosed |
| CN-114787139-A | Processes and intermediates for preparing MCL1 inhibitors | 吉利德科学公司 | 2022-07-22 | — | — | CN | disclosed |
| CN-108603029-B | Polyphenylene sulfide resin composition and method for producing same | 东丽株式会社 | 2021-01-26 | — | — | CN | disclosed |
| CN-111936584-A | Ink for electronic device production | 株式会社大赛璐 | 2020-11-13 | — | — | CN | disclosed |
| EP-0696284-A1 | HETEROCYCLIC DERIVATIVES | ZENECA LIMITED (GB) | 1996-02-14 | — | — | EP | disclosed |
| EP-0598093-A1 | QUINUCLIDINE DERIVATIVES AS SQUALENE SYNTHETASE INHIBITORS | ZENECA LIMITED (GB) | 1994-05-25 | — | — | EP | disclosed |
| WO-1993024486-A1 | QUINUCLIDINE DERIVATIVES AS SQUALENE SYNTHETASE INHIBITORS | ZENECA LIMITED (GB) | 1993-12-09 | — | — | WO | disclosed |
| US-4829072-A | BACTERICIDES, FUNGICIDES | BASF AKTIENGESELLSCHAFT (DE) | 1989-05-09 | — | — | US | disclosed |
| US-4387190-A | Autoxidizable compositions containing low molecular weight polymers of dicyclopentenyl methacrylate or dicyclopentenyloxyalkyl methacrylate | ROHM & HAAS COMPANY (US) | 1983-06-07 | — | — | US | disclosed |
| US-4219499-A | INTERMEDIATES FOR HERBICIDES, DYES AND ANTICARCINOGENS | BASF AKTIENGESELLSCHAFT (DE) | 1980-08-26 | — | — | US | disclosed |