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 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.31 |
| ▸ | TSHR | P16473 | 1/20 | 0.32 |
| ▸ | NPY1R | P25929 | 1/20 | 0.32 |
| ▸ | NPY2R | P49146 | 1/20 | 0.32 |
| ▸ | PLA2G1B | P04054 | 1/20 | 0.32 |
| ▸ | PLA2G2A | P14555 | 1/20 | 0.32 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.32 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.31 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.31 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.31 |
| ▸ | RAD52 | P43351 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| SCHEMBL23111418 | 0.97 | — | — | |
| Water SCHEMBL8185638 | 0.77 | PLA2G1B (0.34) | TSHRNPY1RNPY2RPLA2G1BPLA2G2A | |
| SCHEMBL16597197 | 0.76 | PLA2G1B (0.37) | TSHRNPY1RNPY2RPLA2G1BPLA2G2A | |
| Water SCHEMBL28211091 | 0.74 | TSHR (0.42) | TSHRNPY1RNPY2RPLA2G1BPLA2G2A | |
| SCHEMBL10540480 | 0.73 | — | — | |
| SCHEMBL1147342 | 0.73 | TSHR (0.44) | TSHRNPY1RNPY2RPLA2G1BPLA2G2A | |
| Chloroform SCHEMBL2007196 | 0.73 | CYP1A2 (0.31) | CYP1A2 | |
| SCHEMBL1133420 | 0.73 | — | — | |
| SCHEMBL7893329 | 0.73 | PLA2G1B (0.36) | PLA2G1BPLA2G2A | |
| Isopropyl Alcohol SCHEMBL6666765 | 0.72 | ALDH1A1 (0.33) | TSHRALDH1A1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1490046-A1 | MEDICINE BASED ON DIETHYLAMINOETHANOL DERIVATIVES AND ITS USE FOR THE PREVENTION AND TREATMENT OF INFLAMMATORY AND DEGENERATIVE DISEASES | Vrabiescu, Alexandru (RO) | 2004-12-29 | — | — | EP | disclosed |
| WO-2003043629-A1 | MEDICINE BASED ON DIETHYLAMINOETHANOL DERIVATIVES AND ITS USE FOR THE PREVENTION AND TREATMENT OF INFLAMMATORY AND DEGENERATIVE DISEASES | VRABIESCU ALEXANDRU (RO) | 2003-05-30 | — | — | WO | disclosed |