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 | |
|---|---|---|---|---|
| ▸ | PDE4A known ✓ | P27815 | 7/20 | 0.46 |
| ▸ | PDE4B known ✓ | Q07343 | 7/20 | 0.46 |
| ▸ | PDE4C known ✓ | Q08493 | 6/20 | 0.46 |
| ▸ | PDE4D known ✓ | Q08499 | 6/20 | 0.46 |
| ▸ | OPRD1 known ✓ | P41143 | 1/20 | 0.38 |
| ▸ | FEN1 | P39748 | 1/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.41 |
| ▸ | TSHR | P16473 | 1/20 | 0.41 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.41 |
| ▸ | CNR1 | P21554 | 1/20 | 0.39 |
| ▸ | CNR2 | P34972 | 1/20 | 0.39 |
| ▸ | PDE1A | P54750 | 1/20 | 0.39 |
| ▸ | PDE1B | Q01064 | 1/20 | 0.39 |
| ▸ | LOXL3 | P58215 | 1/20 | 0.39 |
| ▸ | LOXL2 | Q9Y4K0 | 1/20 | 0.39 |
| ▸ | MAPK8 | P45983 | 1/20 | 0.39 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.38 |
| ▸ | REN | P00797 | 2/20 | 0.37 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.37 |
| ▸ | CDC7 | O00311 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| SCHEMBL9629745 | 0.99 | FEN1 (0.48) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Pirodomast SCHEMBL9488218 | 0.89 | FEN1 (0.51) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Water SCHEMBL9629740 | 0.87 | FEN1 (0.50) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Pirodomast SCHEMBL125348 | 0.87 | FEN1 (0.52) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Pirodomast SCHEMBL29385413 | 0.87 | FEN1 (0.52) | FEN1PDE4APDE4BPDE4CPDE4D | |
| SCHEMBL9629983 | 0.86 | FEN1 (0.51) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Water SCHEMBL10582943 | 0.83 | FEN1 (0.46) | FEN1PDE4APDE4BPDE4CPDE4D | |
| SCHEMBL9629023 | 0.79 | FEN1 (0.46) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Water SCHEMBL9628934 | 0.77 | FEN1 (0.42) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Water SCHEMBL10427748 | 0.76 | MAPT (0.44) | FEN1PDE4BPDE4DALDH1A1TSHR |
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 14 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0232328-B1 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS | SCHERING CORPORATION (US) | 1992-04-15 | — | — | EP | claimed |
| EP-0338010-B1 | PHARMACEUTICAL COMPOSITIONS FOR TREATMENT OF HYPERPROLIFERATE SKIN DISEASE | SCHERING CORPORATION (US) | 1992-02-05 | — | — | EP | claimed |
| EP-0338010-A1 | PHARMACEUTICAL COMPOSITIONS FOR TREATMENT OF HYPERPROLIFERATE SKIN DISEASE. | SCHERING CORP (US) | 1989-10-25 | — | — | EP | claimed |
| WO-1988004172-A1 | PHARMACEUTICAL COMPOSITIONS FOR TREATMENT OF HYPERPROLIFERATE SKIN DISEASE | SCHERING CORPORATION (US) | 1988-06-16 | — | — | WO | claimed |
| EP-0232328-A1 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS. | SCHERING CORP (US) | 1987-08-19 | — | — | EP | claimed |
| WO-1987000752-A2 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS | SCHERING CORPORATION (US) | 1987-02-12 | — | — | WO | claimed |
| EP-0232328-B1 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS | SCHERING CORPORATION (US) | 1992-04-15 | — | — | EP | disclosed |
| US-4902693-A | Anti-allergic esters, acetal ethers, thioethers and nitrogen substituted derivatives of bicyclic compounds | SCHERING CORPORATION (US) | 1990-02-20 | — | — | US | disclosed |
| EP-0302303-A2 | Bicyclic compounds, their use as pharmaceuticals, their preparation, and intermediates useful in their preparation | SCHERING CORPORATION (US) | 1989-02-08 | — | — | EP | disclosed |
| US-4794116-A | ANTIINFLAMMATORY AGENTS, CYTOPROTECTIVE AGENTS IN TREATMENT OF HYPERPROLIFERATIVE SKIN DISEASE | SCHERING CORPORATION (US) | 1988-12-27 | — | — | US | disclosed |
| US-4782067-A | Anti-allergic composition containing zwitterionic bicyclic compounds | SCHERING CORPORATION (US) | 1988-11-01 | — | — | US | disclosed |
| EP-0232328-A1 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS. | SCHERING CORP (US) | 1987-08-19 | — | — | EP | disclosed |
| US-4684727-A | Zwitterionic 1,8-naphthyridine and pyrazino[2,3-b]pyridine containing compounds useful as anti-allergic, anti-inflammatory and cycloprotective agents | SCHERING CORPORATION (US) | 1987-08-04 | — | — | US | disclosed |
| WO-1987000752-A2 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS | SCHERING CORPORATION (US) | 1987-02-12 | — | — | WO | disclosed |