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 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ADORA2A known ✓ | P29274 | 6/20 | 0.70 |
| ▸ | ADORA1 known ✓ | P30542 | 3/20 | 0.65 |
| ▸ | ADORA2B known ✓ | P29275 | 1/20 | 0.65 |
| ▸ | ADCY5 | O95622 | 2/20 | 0.63 |
| ▸ | PI4KA | P42356 | 1/20 | 0.60 |
| ▸ | PI4K2B | Q8TCG2 | 1/20 | 0.60 |
| ▸ | PI4K2A | Q9BTU6 | 1/20 | 0.60 |
| ▸ | PI4KB | Q9UBF8 | 1/20 | 0.60 |
| ▸ | NSD3 | Q9BZ95 | 6/20 | 0.56 |
| ▸ | LMNA | P02545 | 2/20 | 0.56 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.56 |
| ▸ | FGFR1 | P11362 | 1/20 | 0.55 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.55 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.55 |
| ▸ | NSD2 | O96028 | 5/20 | 0.54 |
| ▸ | HPGD | P15428 | 1/20 | 0.54 |
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 | |
|---|---|---|---|---|
| SCHEMBL28195884 | 0.99 | ADORA2A (0.72) | ADORA2AADORA1ADORA2BADCY5PI4KA | |
| SCHEMBL4364344 | 0.90 | ADORA2A (0.70) | ADORA2AADORA1ADORA2BPI4KAPI4K2B | |
| SCHEMBL8207464 | 0.87 | ADORA2A (0.75) | ADORA2AADORA1ADORA2BADCY5PI4KA | |
| SCHEMBL9703433 | 0.85 | ADCY5 (0.65) | ADORA2AADORA1ADORA2BADCY5PI4KA | |
| SCHEMBL28195881 | 0.85 | ADORA2A (0.71) | ADORA2AADORA1ADORA2BADCY5PI4KA | |
| SCHEMBL1074972 | 0.83 | ADORA2A (1.00) | ADORA2AADORA1ADORA2BADCY5PI4KA | |
| SCHEMBL9885880 | 0.81 | ADORA2A (0.69) | ADORA2AADORA1ADORA2BPI4KAPI4K2B | |
| SCHEMBL4551803 | 0.81 | ADORA2A (0.91) | ADORA2AADORA1ADORA2BADCY5PI4KA | |
| SCHEMBL10516216 | 0.81 | ADORA2A (0.62) | ADORA2AADORA1ADORA2BADCY5PI4KA | |
| Water SCHEMBL27886802 | 0.81 | ADORA2A (0.97) | ADORA2AADORA1ADORA2BPI4KAPI4K2B |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106046055-A | R-9-(2-phosphonomethoxy propyl)-adenine monohydrate crystals, preparation thereof and preparation of tenofovir disoproxil fumarate | 湖北丽益医药科技有限公司 | 2016-10-26 | — | — | CN | disclosed |