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 | |
|---|---|---|---|---|
| ▸ | ATP4A known ✓ | P20648 | 2/20 | 0.49 |
| ▸ | ATP4B known ✓ | P51164 | 2/20 | 0.49 |
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.49 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.49 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.49 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.49 |
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.49 |
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.49 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.45 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.61 |
| ▸ | KMT2A | Q03164 | 5/20 | 0.49 |
| ▸ | WDR5 | P61964 | 3/20 | 0.49 |
| ▸ | BRS3 | P32247 | 2/20 | 0.49 |
| ▸ | ATP1A1 | P05023 | 2/20 | 0.49 |
| ▸ | ATP1B1 | P05026 | 2/20 | 0.49 |
| ▸ | ATP1A3 | P13637 | 2/20 | 0.49 |
| ▸ | ATP1B2 | P14415 | 2/20 | 0.49 |
| ▸ | ATP1A2 | P50993 | 2/20 | 0.49 |
| ▸ | ATP1B3 | P54709 | 2/20 | 0.49 |
| ▸ | FXYD2 | P54710 | 2/20 | 0.49 |
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 SCHEMBL4565659 | 0.99 | CYP2C9 (0.60) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| SCHEMBL1907465 | 0.99 | CYP2C9 (0.62) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| SCHEMBL4564490 | 0.98 | CYP2C9 (0.61) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| SCHEMBL4564707 | 0.98 | CYP2C9 (0.61) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| SCHEMBL8787829 | 0.98 | CYP2C9 (0.61) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| SCHEMBL8787822 | 0.98 | CYP2C9 (0.61) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| SCHEMBL15232323 | 0.91 | CYP2C9 (0.74) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| SCHEMBL3807887 | 0.89 | CYP2C9 (0.49) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| Omeprazole Sulfone SCHEMBL33721996 | 0.84 | CYP2C9 (0.85) | CYP2C9KMT2AWDR5BRS3ATP1A1 | |
| Omeprazole Sulfone SCHEMBL29415504 | 0.84 | CYP2C9 (0.85) | CYP2C9KMT2AWDR5BRS3ATP1A1 |
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-20030004190-A1 | Process | ASTRAZENECA AB (SE) | 2003-01-02 | — | — | US | disclosed |