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 | |
|---|---|---|---|---|
| ▸ | PKLR known ✓ | P30613 | 5/20 | 0.57 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.48 |
| ▸ | EGFR known ✓ | P00533 | 2/20 | 0.44 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.57 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.57 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.57 |
| ▸ | PGAM1 | P18669 | 2/20 | 0.57 |
| ▸ | FTO | Q9C0B1 | 1/20 | 0.50 |
| ▸ | STAT3 | P40763 | 1/20 | 0.46 |
| ▸ | TTR | P02766 | 1/20 | 0.45 |
| ▸ | L3MBTL1 | Q9Y468 | 3/20 | 0.44 |
| ▸ | MAPT | P10636 | 2/20 | 0.44 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.44 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.44 |
| ▸ | PABPC1 | P11940 | 1/20 | 0.44 |
| ▸ | RAB9A | P51151 | 1/20 | 0.44 |
| ▸ | CDK2 | P24941 | 1/20 | 0.44 |
| ▸ | P2RY2 | P41231 | 1/20 | 0.44 |
| ▸ | P2RY1 | P47900 | 1/20 | 0.44 |
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 | |
|---|---|---|---|---|
| SCHEMBL29622863 | 0.98 | ALDH1A1 (0.59) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| SCHEMBL31317955 | 0.98 | ALDH1A1 (0.59) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| SCHEMBL1412691 | 0.98 | ALDH1A1 (0.59) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| Silver SCHEMBL2958255 | 0.94 | ALDH1A1 (0.59) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| Potassium Ion SCHEMBL2787084 | 0.94 | ALDH1A1 (0.59) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| SCHEMBL5068680 | 0.94 | ALDH1A1 (0.59) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| SCHEMBL30469515 | 0.94 | ALDH1A1 (0.59) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| SCHEMBL3511014 | 0.94 | ALDH1A1 (0.59) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| SCHEMBL2786330 | 0.92 | STAT3 (0.52) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 | |
| SCHEMBL4794999 | 0.90 | PKLR (0.49) | ALDH1A1SMN1; SMN2PKLRPTPN1PGAM1 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110981676-B | Method for preparing beta-ketosulfone compound through visible light mediated atoxic acid decarboxylation ketonization reaction | 西南大学 | 2022-09-30 | — | — | CN | claimed |
| CN-110981676-A | Method for preparing β -ketosulfone compound through visible light mediated atoxic acid decarboxylation ketonization reaction | 西南大学 | 2020-04-10 | — | — | CN | claimed |
| CN-110981676-B | Method for preparing beta-ketosulfone compound through visible light mediated atoxic acid decarboxylation ketonization reaction | 西南大学 | 2022-09-30 | — | — | CN | disclosed |
| CN-110981676-A | Method for preparing β -ketosulfone compound through visible light mediated atoxic acid decarboxylation ketonization reaction | 西南大学 | 2020-04-10 | — | — | CN | disclosed |