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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.33 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.33 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.31 |
| ▸ | SLC6A4 known ✓ | P31645 | 1/20 | 0.31 |
| ▸ | GABRA1 | P14867 | 2/20 | 0.39 |
| ▸ | GABRB2 | P47870 | 2/20 | 0.39 |
| ▸ | MAPT | P10636 | 3/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.35 |
| ▸ | TP53 | P04637 | 1/20 | 0.33 |
| ▸ | MGLL | Q99685 | 1/20 | 0.32 |
| ▸ | GAA | P10253 | 1/20 | 0.32 |
| ▸ | IDO1 | P14902 | 2/20 | 0.32 |
| ▸ | KIF11 | P52732 | 1/20 | 0.31 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.31 |
| ▸ | L3MBTL1 | Q9Y468 | 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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL8530475 | 0.96 | GABRA1 (0.39) | GABRA1GABRB2MAPTALDH1A1TP53 | |
| Water SCHEMBL8529338 | 0.87 | AR (0.33) | IDO1SLC6A2SLC6A4 | |
| SCHEMBL7630859 | 0.87 | GABRA1 (0.32) | GABRA1GABRB2MAPTALDH1A1 | |
| SCHEMBL991990 | 0.85 | IDO1 (0.32) | GABRA1GABRB2IDO1SLC6A2SLC6A4 | |
| Water SCHEMBL1973854 | 0.84 | GABRA1 (0.41) | GABRA1GABRB2MAPTALDH1A1MGLL | |
| Water SCHEMBL187638 | 0.84 | GABRA1 (0.41) | GABRA1GABRB2MAPTALDH1A1MGLL | |
| Hydrochloric Acid SCHEMBL623059 | 0.83 | IDO1 (0.33) | IDO1SLC6A2SLC6A4 | |
| SCHEMBL643737 | 0.82 | GABRA1 (0.43) | GABRA1GABRB2MAPTALDH1A1TP53 | |
| Fluoride SCHEMBL1502835 | 0.80 | GABRA1 (0.41) | GABRA1GABRB2MAPTALDH1A1MGLL | |
| Hydrazine SCHEMBL10865940 | 0.80 | GABRA1 (0.41) | GABRA1GABRB2MAPTALDH1A1MGLL |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0609455-B1 | PROCESS FOR PRODUCING CRESOLS | SUMITOMO CHEMICAL CO (JP) | 1998-03-11 | — | — | EP | disclosed |
| US-5600026-A | PREVENTING THE FORMATION OF FORMALDEHYDE | SUMITOMO CHEMICAL COMPANY, LIMITED (JP) | 1997-02-04 | — | — | US | disclosed |
| EP-0609455-A1 | PROCESS FOR PRODUCING CRESOLS | SUMITOMO CHEMICAL COMPANY LIMITED (JP) | 1994-08-10 | — | — | EP | disclosed |