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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.57 |
| ▸ | PNP | P00491 | 4/20 | 0.78 |
| ▸ | MAPT | P10636 | 2/20 | 0.64 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.64 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.57 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.56 |
| ▸ | TLR7 | Q9NYK1 | 2/20 | 0.54 |
| ▸ | BLM | P54132 | 1/20 | 0.54 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.54 |
| ▸ | TSHR | P16473 | 1/20 | 0.54 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.54 |
| ▸ | NADK | O95544 | 1/20 | 0.46 |
| ▸ | HPGD | P15428 | 1/20 | 0.46 |
| ▸ | HSPA5 | P11021 | 1/20 | 0.44 |
| ▸ | HSPA8 | P11142 | 1/20 | 0.44 |
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 SCHEMBL5501677 | 1.00 | PNP (0.78) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL12030980 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL10117789 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL14941501 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL12746818 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL23202308 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL12150662 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL2774442 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL56019 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A | |
| SCHEMBL56018 | 0.99 | PNP (0.79) | PNPMAPTCYP3A4MEN1KMT2A |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0828750-B1 | PALLADIUM CATALYZED NUCLEOSIDE MODIFICATION METHODS USING NUCLEOPHILES AND CARBON MONOXIDE | EC TECHNOLOGY LLC (US) | 2013-07-17 | — | — | EP | disclosed |
| EP-0828750-A4 | PALLADIUM CATALYZED NUCLEOSIDE MODIFICATION METHODS USING NUCLEOPHILES AND CARBON MONOXIDE | EC TECHNOLOGY LLC (US) | 2007-11-07 | — | — | EP | disclosed |
| US-5945527-A | REACTING CYTOSINE CONTAINING A LEAVING GROUP ATTACHED TO 5- OR 6-POSTION OF MOLECULE, ISOLATING MODIFIED NUCLEOSIDE; FOR NOVEL FUNGICIDES, VIRICIDES, BACTERICIDES, ANTITUMOR AGENTS | NEXSTAR PHARMACEUTICALS, INC. (US) | 1999-08-31 | — | — | US | disclosed |
| US-5783679-A | Purine nucleoside modifications by palladium catalyzed methods and oligonucleotides containing same | NEXSTAR PHARMACEUTICALS, INC. (US) | 1998-07-21 | — | — | US | disclosed |
| EP-0828750-A1 | PALLADIUM CATALYZED NUCLEOSIDE MODIFICATION METHODS USING NUCLEOPHILES AND CARBON MONOXIDE | NeXstar Pharmaceuticals, Inc. (US) | 1998-03-18 | — | — | EP | disclosed |
| US-5719273-A | GENETIC ENGINEERING | NEXSTAR PHARMACEUTICALS, INC. (US) | 1998-02-17 | — | — | US | disclosed |
| WO-1996038460-A1 | PALLADIUM CATALYZED NUCLEOSIDE MODIFICATION METHODS USING NUCLEOPHILES AND CARBON MONOXIDE | NEXSTAR PHARMACEUTICALS, INC. (US) | 1996-12-05 | — | — | WO | disclosed |
| US-5580972-A | DISPLACEMENT OF HALOGEN LEAVING GROUP ATTACHED TO PURINE RING WITH ORGANOTIN COMPOUND IN PRESENCE OF PALLADIUM CATALYST | NEXSTAR PHARMACEUTICALS, INC. (US) | 1996-12-03 | — | — | US | disclosed |
| WO-1996016972-A1 | PURINE NUCLEOSIDE MODIFICATIONS BY PALLADIUM CATALYZED METHODS | NEXSTAR PHARMACEUTICALS, INC. (US) | 1996-06-06 | — | — | WO | disclosed |