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 | 0.45 |
| ▸ | NT5E | P21589 | 3/20 | 0.66 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.54 |
| ▸ | CASP6 | P55212 | 3/20 | 0.54 |
| ▸ | HSD17B10 | Q99714 | 3/20 | 0.54 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.54 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.54 |
| ▸ | SUMO2 | P61956 | 1/20 | 0.50 |
| ▸ | SUMO1 | P63165 | 1/20 | 0.50 |
| ▸ | SENP7 | Q9BQF6 | 1/20 | 0.50 |
| ▸ | SENP2 | Q9HC62 | 1/20 | 0.50 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.45 |
| ▸ | HTT | P42858 | 1/20 | 0.45 |
| ▸ | ENPP2 | Q13822 | 3/20 | 0.43 |
| ▸ | NSD2 | O96028 | 2/20 | 0.41 |
| ▸ | GAA | P10253 | 2/20 | 0.41 |
| ▸ | PLCG1 | P19174 | 1/20 | 0.41 |
| ▸ | DNMT1 | P26358 | 1/20 | 0.41 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.41 |
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 SCHEMBL21802350 | 0.98 | NT5E (0.64) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| SCHEMBL31229304 | 0.98 | NT5E (0.68) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| SCHEMBL11426413 | 0.98 | NT5E (0.68) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| SCHEMBL591403 | 0.98 | NT5E (0.68) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| SCHEMBL30566330 | 0.98 | NT5E (0.68) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| SCHEMBL152377 | 0.98 | NT5E (0.68) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| SCHEMBL2730688 | 0.98 | NT5E (0.68) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| SCHEMBL29429619 | 0.98 | NT5E (0.68) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| SCHEMBL29610078 | 0.98 | NT5E (0.68) | NT5EALDH1A1CASP6HSD17B10CYP2C9 | |
| Hydrochloric Acid SCHEMBL8219485 | 0.96 | NT5E (0.66) | NT5EALDH1A1CASP6HSD17B10CYP2C9 |
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 |
|---|---|---|---|---|---|---|---|
| CN-118695780-A | Composition and method for producing the same | 阿斯制药株式会社 | 2024-09-24 | — | — | CN | disclosed |
| CN-117281115-A | Free radical generating catalyst, method for producing free radical, method for producing oxidation reaction product, pharmaceutical agent, and agricultural and livestock pharmaceutical agent | 株式会社ACENET | 2023-12-26 | — | — | CN | disclosed |
| WO-2023190598-A1 | COMPOSITION | アース製薬株式会社 | 2023-10-05 | — | — | WO | disclosed |
| CN-116157109-A | Oral pharmaceutical preparation | 国立大学法人大阪大学 | 2023-05-23 | — | — | CN | disclosed |
| CN-115666593-A | Therapeutic agent for epithelial cancer | 国立大学法人大阪大学 | 2023-01-31 | — | — | CN | disclosed |
| WO-2022075451-A1 | ANTIPATHOGENIC DRUG, ANTIBACTERIAL AGENT, ANTIVIRAL AGENT, PATHOGEN PROCESSING DEVICE, METHOD FOR PRODUCING ANTIPATHOGENIC DRUG, ANTIBACTERIAL METHOD, VIRUS INACTIVATION METHOD, AND PATHOGEN PROCESSING METHOD | 株式会社エースネット | 2022-04-14 | — | — | WO | disclosed |