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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.63 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.63 |
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.63 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.43 |
| ▸ | ACP1 | P24666 | 1/20 | 0.63 |
| ▸ | P2RX1 | P51575 | 1/20 | 0.63 |
| ▸ | P2RX2 | Q9UBL9 | 1/20 | 0.63 |
| ▸ | PNPO | Q9NVS9 | 1/20 | 0.61 |
| ▸ | HPGD | P15428 | 3/20 | 0.59 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.59 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.59 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.59 |
| ▸ | LMNA | P02545 | 3/20 | 0.48 |
| ▸ | SGPL1 | O95470 | 2/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.43 |
| ▸ | AOX1 | Q06278 | 1/20 | 0.43 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.43 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.43 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.43 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL43880 | 0.99 | ESR1 (0.64) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| SCHEMBL29384180 | 0.99 | ESR1 (0.64) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| Hydrochloric Acid SCHEMBL14331173 | 0.97 | ESR1 (0.63) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| Ammonia Solution, Strong SCHEMBL31241292 | 0.97 | ESR1 (0.63) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| SCHEMBL6534833 | 0.88 | HPGD (0.55) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| SCHEMBL140749 | 0.87 | HPGD (0.61) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| SCHEMBL13176882 | 0.87 | ESR1 (0.64) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| SCHEMBL22857703 | 0.86 | HPGD (0.56) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| SCHEMBL16420385 | 0.86 | ESR1 (0.63) | ESR1PTGS1ACP1PDE4AP2RX1 | |
| Pyridoxamine Phosphate Anhydrous SCHEMBL43832 | 0.86 | ESR1 (0.63) | ESR1PTGS1ACP1PDE4AP2RX1 |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20130172408-A1 | Medicaments Based on Dinuclear Arene Ruthenium Complexes Comprising Bridging Thiolato, Selenolato or Alkoxo Ligands | UNIVERSITE DE NEUCHATEL (CH) | 2013-07-04 | — | — | US | claimed |
| EP-2595622-A1 | MEDICAMENTS BASED ON DINUCLEAR ARENE RUTHENIUM COMPLEXES COMPRISING BRIDGING THIOLATO, SELENOLATO OR ALKOXO LIGANDS | Université de Neuchâtel (CH) | 2013-05-29 | — | — | EP | claimed |
| WO-2012010616-A1 | MEDICAMENTS BASED ON DINUCLEAR ARENE RUTHENIUM COMPLEXES COMPRISING BRIDGING THIOLATO, SELENOLATO OR ALKOXO LIGANDS | UNIVERSITÉ DE NEUCHÂTEL (CH) | 2012-01-26 | — | — | WO | claimed |
| EP-2409697-A1 | Medicaments Based on Dinuclear Ruthenium, Osmium and Iron Complexes Comprising Triply Bridging Thiolato, Selenolato, Alkoxo and/or Amido Ligands | Université de Neuchâtel (CH) | 2012-01-25 | — | — | EP | claimed |
| US-20130172408-A1 | Medicaments Based on Dinuclear Arene Ruthenium Complexes Comprising Bridging Thiolato, Selenolato or Alkoxo Ligands | UNIVERSITE DE NEUCHATEL (CH) | 2013-07-04 | — | — | US | disclosed |
| EP-2595622-A1 | MEDICAMENTS BASED ON DINUCLEAR ARENE RUTHENIUM COMPLEXES COMPRISING BRIDGING THIOLATO, SELENOLATO OR ALKOXO LIGANDS | Université de Neuchâtel (CH) | 2013-05-29 | — | — | EP | disclosed |
| WO-2012010616-A1 | MEDICAMENTS BASED ON DINUCLEAR ARENE RUTHENIUM COMPLEXES COMPRISING BRIDGING THIOLATO, SELENOLATO OR ALKOXO LIGANDS | UNIVERSITÉ DE NEUCHÂTEL (CH) | 2012-01-26 | — | — | WO | disclosed |
| EP-2409697-A1 | Medicaments Based on Dinuclear Ruthenium, Osmium and Iron Complexes Comprising Triply Bridging Thiolato, Selenolato, Alkoxo and/or Amido Ligands | Université de Neuchâtel (CH) | 2012-01-25 | — | — | EP | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20130172408-A1 | Medicaments Based on Dinuclear Arene Ruthenium Complexes Comprising Bridging Thiolato, Selenolato or Alkoxo Ligands | PRDX2, PRDX5, PRDX4 | ESR1 1329/4885PTGS1 1130/4885PDE4A 4563/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.