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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PPARD known ✓ | Q03181 | 2/20 | 0.48 |
| ▸ | CYSLTR2 | Q9NS75 | 16/20 | 0.71 |
| ▸ | CYSLTR1 | Q9Y271 | 16/20 | 0.71 |
| ▸ | PPARG | P37231 | 2/20 | 0.48 |
| ▸ | PPARA | Q07869 | 2/20 | 0.48 |
| ▸ | GRM2 | Q14416 | 1/20 | 0.48 |
| ▸ | LMNA | P02545 | 1/20 | 0.46 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.46 |
| ▸ | MAPT | P10636 | 1/20 | 0.46 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.46 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.46 |
| ▸ | BLM | P54132 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL9863237 | 0.99 | CYSLTR2 (0.72) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9733858 | 0.91 | CYSLTR2 (0.73) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9780238 | 0.90 | CYSLTR2 (0.61) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9863283 | 0.89 | CYSLTR2 (0.90) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9780204 | 0.88 | CYSLTR2 (0.89) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9780272 | 0.88 | CYSLTR2 (0.65) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9780191 | 0.86 | CYSLTR2 (0.78) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9780255 | 0.85 | CYSLTR2 (0.77) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9780320 | 0.85 | CYSLTR2 (0.82) | CYSLTR2CYSLTR1PPARGPPARDPPARA | |
| SCHEMBL9780281 | 0.84 | CYSLTR2 (0.82) | CYSLTR2CYSLTR1PPARGPPARDPPARA |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0206741-B1 | LEUKOTRIENE ANTAGONISTS | MERCK FROSST CANADA INC. (CA) | 1991-04-10 | — | — | EP | claimed |
| US-4990526-A | Skin disorders, antiallergens, antiinflammatory agents | MERCK FROSST CANADA, INC. (CA) | 1991-02-05 | — | — | US | claimed |
| EP-0206741-A2 | Leukotriene antagonists | MERCK FROSST CANADA INC. (CA) | 1986-12-30 | — | — | EP | claimed |
| WO-1991006593-A1 | ANTIMICROBIAL POLYMERIC MATERIALS | E.I. DU PONT DE NEMOURS AND COMPANY (US) | 1991-05-16 | — | — | WO | disclosed |
| US-4990526-A | Skin disorders, antiallergens, antiinflammatory agents | MERCK FROSST CANADA, INC. (CA) | 1991-02-05 | — | — | US | disclosed |
| EP-0206741-A2 | Leukotriene antagonists | MERCK FROSST CANADA INC. (CA) | 1986-12-30 | — | — | EP | disclosed |