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 10)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR6 known ✓ | P50406 | 1/20 | 0.49 |
| ▸ | ROCK2 known ✓ | O75116 | 1/20 | 0.45 |
| ▸ | ROCK1 known ✓ | Q13464 | 1/20 | 0.45 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.44 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.44 |
| ▸ | PIK3CG known ✓ | P48736 | 1/20 | 0.43 |
| ▸ | NOS1 | P29475 | 5/20 | 0.60 |
| ▸ | HRH4 | Q9H3N8 | 10/20 | 0.54 |
| ▸ | HRH3 | Q9Y5N1 | 1/20 | 0.49 |
| ▸ | ADK | P55263 | 1/20 | 0.47 |
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 SCHEMBL6483779 | 1.00 | NOS1 (0.60) | NOS1HRH4HTR6HRH3ADK | |
| SCHEMBL5507995 | 0.99 | NOS1 (0.61) | NOS1HRH4HTR6HRH3ADK | |
| Water SCHEMBL6484321 | 0.88 | NOS1 (0.76) | NOS1HRH4ROCK2ROCK1 | |
| Water SCHEMBL6484324 | 0.88 | NOS1 (0.76) | NOS1HRH4ROCK2ROCK1 | |
| Water SCHEMBL6499540 | 0.88 | NOS1 (0.76) | NOS1HRH4ADKROCK2ROCK1 | |
| SCHEMBL3765486 | 0.87 | NOS1 (0.61) | NOS1HRH4HRH3ROCK2ROCK1 | |
| SCHEMBL5521369 | 0.87 | NOS1 (0.78) | NOS1HRH4ADKROCK2ROCK1 | |
| SCHEMBL5517015 | 0.87 | NOS1 (0.78) | NOS1HRH4ROCK2ROCK1 | |
| Water SCHEMBL6483777 | 0.87 | NOS1 (0.80) | NOS1HRH4 | |
| Water SCHEMBL6483785 | 0.87 | NOS1 (0.80) | NOS1HRH4 |
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-6844343-B1 | Nitric oxide synthase inhibitors; strokes | VASOPHARM BIOTECH GMBH (DE) | 2005-01-18 | — | — | US | disclosed |