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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.56 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.54 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.47 |
| ▸ | MMP8 known ✓ | P22894 | 1/20 | 0.46 |
| ▸ | CES1 | P23141 | 2/20 | 0.96 |
| ▸ | CES2 | O00748 | 1/20 | 0.96 |
| ▸ | CA1 | P00915 | 4/20 | 0.76 |
| ▸ | CA2 | P00918 | 3/20 | 0.76 |
| ▸ | BCHE | P06276 | 1/20 | 0.56 |
| ▸ | MAPK1 | P28482 | 3/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.54 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.54 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.54 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.54 |
| ▸ | LMNA | P02545 | 1/20 | 0.54 |
| ▸ | TP53 | P04637 | 1/20 | 0.54 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.54 |
| ▸ | TSHR | P16473 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.47 |
| ▸ | HSPB1 | P04792 | 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 | |
|---|---|---|---|---|
| SCHEMBL223704 | 0.98 | CES1 (1.00) | CES1CES2CA1CA2BCHE | |
| SCHEMBL11588705 | 0.96 | CES1 (0.96) | CES1CES2CA1CA2BCHE | |
| Bromide SCHEMBL11420868 | 0.96 | CES1 (0.96) | CES1CES2CA1CA2BCHE | |
| SCHEMBL11588711 | 0.96 | CES1 (0.96) | CES1CES2CA1CA2BCHE | |
| SCHEMBL5246741 | 0.91 | CES1 (0.86) | CES1CES2CA1CA2BCHE | |
| SCHEMBL233887 | 0.91 | CES2 (0.86) | CES1CES2CA1CA2BCHE | |
| Pyrophosphoric Acid SCHEMBL29033361 | 0.91 | CES1 (0.86) | CES1CES2CA1CA2BCHE | |
| SCHEMBL609222 | 0.89 | CES1 (0.83) | CES1CES2CA1CA2BCHE | |
| P-Nitrophenylphosphate SCHEMBL11152111 | 0.89 | CA1 (0.96) | CES1CES2CA1CA2BCHE | |
| SCHEMBL5246747 | 0.88 | CES2 (0.81) | CES1CES2CA1CA2BCHE |
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 13 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| JP-8127791-A | — | — | None | — | — | JP | disclosed |
| JP-8127788-A | — | — | None | — | — | JP | disclosed |
| JP-H08127791-A | LUBRICATING OIL COMPOSITION FOR REFRIGERATOR | MATSUSHITA ELECTRIC IND CO LTD | 1996-05-21 | — | — | JP | disclosed |
| JP-H08127788-A | LUBRICATING OIL COMPOSITION FOR REFRIGERATOR | MATSUSHITA ELECTRIC IND CO LTD | 1996-05-21 | — | — | JP | disclosed |
| US-5192749-A | Viricide, AIDS | SYNTEX (U.S.A.) INC. (US) | 1993-03-09 | — | — | US | disclosed |
| EP-0179667-B1 | N6-SUBSTITUTED ADENOSINES | WARNER-LAMBERT COMPANY (US) | 1989-12-27 | — | — | EP | disclosed |
| EP-0181128-B1 | N6-BICYCLOADENOSINES | WARNER-LAMBERT COMPANY (US) | 1989-10-04 | — | — | EP | disclosed |
| EP-0181129-B1 | N6-SUBSTITUTED DEOXYRIBOSE ANALOGS OF ADENOSINES | WARNER-LAMBERT COMPANY (US) | 1989-03-08 | — | — | EP | disclosed |
| US-4791103-A | HYPOTENSIVE AGENTS, PSYCHOLOGICAL DISORDERS | WARNER-LAMBERT COMPANY (US) | 1988-12-13 | — | — | US | disclosed |
| US-4714697-A | ANALGESIC, ANTIINFLAMMATORY | WARNER LAMBERT COMPANY (US) | 1987-12-22 | — | — | US | disclosed |
| EP-0181129-A2 | N6-substituted deoxyribose analogs of adenosines | WARNER-LAMBERT COMPANY (US) | 1986-05-14 | — | — | EP | disclosed |
| EP-0181128-A2 | N6-bicycloadenosines | WARNER-LAMBERT COMPANY (US) | 1986-05-14 | — | — | EP | disclosed |
| EP-0179667-A2 | N6-substituted adenosines | WARNER-LAMBERT COMPANY (US) | 1986-04-30 | — | — | EP | disclosed |