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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 6/20 | 0.39 |
| ▸ | HTR2A known ✓ | P28223 | 2/20 | 0.38 |
| ▸ | THRB known ✓ | P10828 | 2/20 | 0.33 |
| ▸ | CACNB4 known ✓ | O00305 | 1/20 | 0.31 |
| ▸ | CACNA1A known ✓ | O00555 | 1/20 | 0.31 |
| ▸ | CACNA1G known ✓ | O43497 | 1/20 | 0.31 |
| ▸ | CACNG3 known ✓ | O60359 | 1/20 | 0.31 |
| ▸ | CACNA1F known ✓ | O60840 | 1/20 | 0.31 |
| ▸ | CACNA1H known ✓ | O95180 | 1/20 | 0.31 |
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.31 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.31 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.31 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.31 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.31 |
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.31 |
| ▸ | CACNB3 known ✓ | P54284 | 1/20 | 0.31 |
| ▸ | CACNA2D1 known ✓ | P54289 | 1/20 | 0.31 |
| ▸ | CACNG7 known ✓ | P62955 | 1/20 | 0.31 |
| ▸ | CACNA1B known ✓ | Q00975 | 1/20 | 0.31 |
| ▸ | CACNA1D known ✓ | Q01668 | 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 | |
|---|---|---|---|---|
| SCHEMBL3562426 | 0.73 | ACHE (0.61) | BCHEACHECYP1A2CYP2D6THRB | |
| Bromide SCHEMBL9851359 | 0.72 | ACHE (0.59) | BCHEACHECYP1A2CYP2D6THRB | |
| SCHEMBL9851400 | 0.65 | BCHE (0.63) | BCHEACHECYP1A2CYP2D6THRB | |
| Hydrochloric Acid SCHEMBL9851368 | 0.63 | BCHE (0.61) | BCHEACHECYP1A2CYP2D6THRB | |
| SCHEMBL6610135 | 0.62 | KDM4E (0.51) | BCHEACHECYP1A2CYP2D6THRB | |
| SCHEMBL15797635 | 0.62 | BCHE (0.39) | BCHEACHECYP1A2ALDH1A1HSD17B10 | |
| Water SCHEMBL28365853 | 0.62 | HTR2A (0.94) | HTR2ATAAR1CHRNB2CHRNA4AKT2 | |
| SCHEMBL3400559 | 0.61 | HTR2A (0.73) | HTR2ATAAR1CHRNB2CHRNA4AKT2 | |
| SCHEMBL15797737 | 0.60 | GRM5 (0.37) | BCHEACHEALDH1A1HSD17B10KDM4E | |
| SCHEMBL1756886 | 0.60 | BCHE (0.49) | BCHEACHEALDH1A1KDM4ELMNA |
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-0430485-A2 | Quinoline compound | UBE INDUSTRIES, LTD. (JP) | 1991-06-05 | — | — | EP | claimed |
| EP-0430485-A2 | Quinoline compound | UBE INDUSTRIES, LTD. (JP) | 1991-06-05 | — | — | EP | disclosed |