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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.48 |
| ▸ | ABL1 known ✓ | P00519 | 1/20 | 0.44 |
| ▸ | ADORA2B known ✓ | P29275 | 6/20 | 0.43 |
| ▸ | ADORA2A known ✓ | P29274 | 4/20 | 0.43 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 6/20 | 0.41 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.41 |
| ▸ | PDE4A known ✓ | P27815 | 3/20 | 0.40 |
| ▸ | PDE4B known ✓ | Q07343 | 3/20 | 0.40 |
| ▸ | PDE4C known ✓ | Q08493 | 3/20 | 0.40 |
| ▸ | PDE4D known ✓ | Q08499 | 3/20 | 0.40 |
| ▸ | DPP4 known ✓ | P27487 | 1/20 | 0.38 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.48 |
| ▸ | RIN1 | Q13671 | 1/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.41 |
| ▸ | USP2 | O75604 | 1/20 | 0.41 |
| ▸ | TP53 | P04637 | 1/20 | 0.41 |
| ▸ | HPGD | P15428 | 1/20 | 0.41 |
| ▸ | MAPK3 | P27361 | 1/20 | 0.41 |
| ▸ | XDH | P47989 | 1/20 | 0.41 |
| ▸ | HBB | P68871 | 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 SCHEMBL9461623 | 0.98 | ACHE (0.47) | ACHEGDAABL1RIN1ADORA2B | |
| Hydrochloric Acid SCHEMBL9461578 | 0.98 | ACHE (0.47) | ACHEGDAABL1RIN1ADORA2B | |
| SCHEMBL1009012 | 0.98 | ACHE (0.50) | ACHEGDAABL1RIN1ADORA2B | |
| Hydrochloric Acid SCHEMBL9666845 | 0.96 | ACHE (0.48) | ACHEGDAABL1RIN1ADORA2B | |
| Guanine SCHEMBL342789 | 0.77 | ADORA3 (0.62) | ACHEGDAABL1RIN1ADORA2B | |
| SCHEMBL612212 | 0.77 | ACHE (0.48) | ACHEGDAABL1RIN1ADORA2B | |
| SCHEMBL6429381 | 0.77 | GDA (0.48) | ACHEGDAABL1RIN1ADORA2B | |
| SCHEMBL1898184 | 0.77 | GDA (0.48) | ACHEGDAABL1RIN1ADORA2B | |
| SCHEMBL8230116 | 0.77 | ACHE (0.48) | ACHEGDAABL1RIN1ADORA2B | |
| SCHEMBL8663355 | 0.74 | GDA (0.46) | ACHEGDAABL1RIN1ADORA2B |
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 |
|---|---|---|---|---|---|---|---|
| US-5264573-A | Process for preparing 2-chloro-1,7-dihydropurin-6-one and a process for its purification | BOEHRINGER INGELHEIM GMBH (DE) | 1993-11-23 | — | — | US | claimed |