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 7)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.36 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.36 |
| ▸ | PTAFR | P25105 | 1/20 | 0.43 |
| ▸ | F10 | P00742 | 3/20 | 0.40 |
| ▸ | QDPR | P09417 | 1/20 | 0.40 |
| ▸ | TOP2A | P11388 | 3/20 | 0.39 |
| ▸ | TOP2B | Q02880 | 3/20 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL9451270 | 1.00 | PTAFR (0.43) | PTAFRF10QDPRTOP2ATOP2B | |
| SCHEMBL8286902 | 0.81 | PTAFR (0.46) | PTAFRF10TOP2ATOP2B | |
| SCHEMBL5502730 | 0.79 | TOP2A (0.36) | F10TOP2ATOP2B | |
| SCHEMBL122260 | 0.79 | ADORA3 (0.46) | PTAFR | |
| Hydrochloric Acid SCHEMBL6766285 | 0.78 | TOP2A (0.41) | TOP2ATOP2B | |
| SCHEMBL5741640 | 0.77 | CHRNB4 (0.45) | F10 | |
| SCHEMBL14029053 | 0.76 | F10 (0.42) | F10TOP2ATOP2B | |
| SCHEMBL4034393 | 0.76 | NCF1 (0.44) | F10TOP2ATOP2B | |
| SCHEMBL6871687 | 0.75 | ALDH1A1 (0.42) | F10TOP2ATOP2B | |
| SCHEMBL6871684 | 0.75 | MAOB (0.38) | F10TOP2ATOP2B |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5273993-A | Antiarthritic agents; osteoporosis | A. H. ROBINS COMPANY, INCORPORATED (US) | 1993-12-28 | — | — | US | disclosed |
| US-5194446-A | Antiarthritic agents | A. H. ROBINS COMPANY, INCORPORATED (US) | 1993-03-16 | — | — | US | disclosed |
| US-5025031-A | Aryl and aryloxyalkyl sulfamate esters useful as anticonvulsants | A. H. ROBINS CO., INC. (US) | 1991-06-18 | — | — | US | disclosed |