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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.54 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.54 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.38 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.38 |
| ▸ | HDAC3 known ✓ | O15379 | 1/20 | 0.36 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.36 |
| ▸ | HDAC2 known ✓ | Q92769 | 1/20 | 0.36 |
| ▸ | HDAC8 known ✓ | Q9BY41 | 1/20 | 0.36 |
| ▸ | PDGFRB known ✓ | P09619 | 1/20 | 0.36 |
| ▸ | FLT1 known ✓ | P17948 | 1/20 | 0.36 |
| ▸ | JAK3 known ✓ | P52333 | 1/20 | 0.36 |
| ▸ | BTK known ✓ | Q06187 | 1/20 | 0.36 |
| ▸ | EGFR known ✓ | P00533 | 1/20 | 0.35 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.35 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.54 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.54 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.54 |
| ▸ | GGT1 | P19440 | 1/20 | 0.54 |
| ▸ | ARG1 | P05089 | 1/20 | 0.48 |
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 SCHEMBL10780977 | 1.00 | ALDH1A1 (0.54) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| Water SCHEMBL10780975 | 1.00 | ALDH1A1 (0.54) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| SCHEMBL473835 | 0.98 | ALDH1A1 (0.56) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| SCHEMBL200537 | 0.98 | ALDH1A1 (0.56) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| SCHEMBL200536 | 0.98 | ALDH1A1 (0.56) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| SCHEMBL9003618 | 0.84 | ARG1 (0.57) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| SCHEMBL1300781 | 0.84 | ARG1 (0.57) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| 1-Aminocyclopropane Carboxylic Acid SCHEMBL15398008 | 0.82 | ALDH1A1 (0.47) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| SCHEMBL8687592 | 0.82 | GGT1 (0.65) | ALDH1A1MEN1CYP1A2KMT2AGGT1 | |
| D-Glutamate SCHEMBL28847437 | 0.81 | CYP1A2 (0.62) | ALDH1A1MEN1CYP1A2KMT2AGGT1 |
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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-116694145-A | Biodegradable nitrile latex composite coating material and preparation method thereof | 江苏恒辉安防股份有限公司 | 2023-09-05 | — | — | CN | disclosed |
| WO-2012010851-A1 | CAPILLARY ELECTROPHORESIS OF CARBOHYDRATES | CAMBRIDGE ENTERPRISE LIMITED (GB) | 2012-01-26 | — | — | WO | disclosed |
| EP-0751765-B1 | SULFONAMIDE DERIVATIVES AND THEIR USE | PHARMACOPEIA INC (US) | 2003-05-07 | — | — | EP | disclosed |
| EP-0904401-A4 | — | — | 1999-05-12 | — | — | EP | disclosed |
| EP-0904401-A1 | COMBINATORIAL HYDROXYPROPYLAMINE LIBRARY | PHARMACOPEIA, INC. (US) | 1999-03-31 | — | — | EP | disclosed |
| US-5766963-A | IDENTIFYING BIOLOGICALLY ACTIVE MEMBERS BY SCREENING IN BIOASSAYS | PHARMACOPEIA, INC. (US) | 1998-06-16 | — | — | US | disclosed |
| US-5756810-A | Process of preparing 3-nitro benzoate compounds in lower alkanol | PHARMACOPEIA, INC. (US) | 1998-05-26 | — | — | US | disclosed |
| WO-1997027315-A1 | COMBINATORIAL HYDROXYPROPYLAMINE LIBRARY | PHARMACOPEIA, INC. (US) | 1997-07-31 | — | — | WO | disclosed |
| EP-0751765-A4 | SULFONAMIDE DERIVATIVES AND THEIR USE | PHARMACOPEIA INC (US) | 1997-05-28 | — | — | EP | disclosed |
| US-5618825-A | ENZYME INHIBITORS; ANTICOAGULANTS; VISION DISORDERS | PHARMACOPEIA, INC. (US) | 1997-04-08 | — | — | US | disclosed |
| EP-0751765-A1 | SULFONAMIDE DERIVATIVES AND THEIR USE | PHARMACOPEIA, INC. (US) | 1997-01-08 | — | — | EP | disclosed |
| WO-1995024186-A1 | SULFONAMIDE DERIVATIVES AND THEIR USE | PHARMACOPEIA, INC. (US) | 1995-09-14 | — | — | WO | disclosed |