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 | |
|---|---|---|---|---|
| ▸ | DPP4 known ✓ | P27487 | 1/20 | 0.45 |
| ▸ | PIK3CD known ✓ | O00329 | 1/20 | 0.39 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.39 |
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.39 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.39 |
| ▸ | ADORA2B known ✓ | P29275 | 1/20 | 0.39 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.39 |
| ▸ | PDE4B known ✓ | Q07343 | 1/20 | 0.39 |
| ▸ | PDE4C known ✓ | Q08493 | 1/20 | 0.39 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.39 |
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.37 |
| ▸ | PNP | P00491 | 1/20 | 0.47 |
| ▸ | GDA | Q9Y2T3 | 2/20 | 0.43 |
| ▸ | PDPK1 | O15530 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | CDK2 | P24941 | 2/20 | 0.41 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.39 |
| ▸ | ALPL | P05186 | 1/20 | 0.39 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.39 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL2983851 | 0.98 | PNP (0.49) | PNPDPP4GDAPDPK1ALDH1A1 | |
| Sulfuric Acid SCHEMBL9697728 | 0.94 | CYP2C19 (0.43) | PNPDPP4GDAPDPK1ALDH1A1 | |
| Acetic Acid SCHEMBL5323943 | 0.91 | MGMT (0.44) | PNPDPP4GDAPDPK1ALDH1A1 | |
| Water SCHEMBL27738785 | 0.80 | ADORA2A (0.54) | PNPDPP4GDAPDPK1CYP2C19 | |
| SCHEMBL41788 | 0.79 | PNP (0.50) | PNPDPP4GDAPDPK1ALDH1A1 | |
| SCHEMBL20867 | 0.78 | ATAD2 (0.53) | PNPDPP4GDAPDPK1CYP2C19 | |
| SCHEMBL1843777 | 0.78 | PNP (0.49) | PNPDPP4GDAPDPK1ALDH1A1 | |
| SCHEMBL8886040 | 0.78 | PNP (0.49) | PNPDPP4GDAPDPK1ALDH1A1 | |
| SCHEMBL20579 | 0.78 | DPP4 (0.50) | PNPDPP4GDAPDPK1ALDH1A1 | |
| SCHEMBL5399638 | 0.78 | PNP (0.49) | PNPDPP4GDAPDPK1ALDH1A1 |
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 |
|---|---|---|---|---|---|---|---|
| US-5091397-A | Cognition activators | BEECHAM GROUP P.L.C. (GB) | 1992-02-25 | — | — | US | disclosed |
| EP-0363085-A2 | Novel compounds | BEECHAM GROUP PLC (GB) | 1990-04-11 | — | — | EP | disclosed |