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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.33 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.32 |
| ▸ | HPRT1 | P00492 | 9/20 | 0.54 |
| ▸ | PNP | P00491 | 3/20 | 0.33 |
| ▸ | BLM | P54132 | 3/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.33 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.33 |
| ▸ | LMNA | P02545 | 1/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.33 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.33 |
| ▸ | VCP | P55072 | 1/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.33 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.33 |
| ▸ | USP2 | O75604 | 2/20 | 0.32 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.32 |
| ▸ | NOS1 | P29475 | 2/20 | 0.32 |
| ▸ | CASP7 | P55210 | 1/20 | 0.32 |
| ▸ | PAH | P00439 | 1/20 | 0.32 |
| ▸ | TSHR | P16473 | 1/20 | 0.32 |
| ▸ | EDNRA | P25101 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| SCHEMBL336072 | 0.99 | HPRT1 (0.55) | HPRT1PNPBLMALDH1A1KMT2A | |
| Ammonia Solution, Strong SCHEMBL10901621 | 0.98 | HPRT1 (0.54) | HPRT1PNPBLMALDH1A1KMT2A | |
| Phosphoric Acid SCHEMBL9471917 | 0.95 | HPRT1 (0.59) | HPRT1PNPBLMALDH1A1KMT2A | |
| SCHEMBL60630 | 0.90 | HPRT1 (0.57) | HPRT1BLMALDH1A1KMT2AMEN1 | |
| SCHEMBL2775722 | 0.83 | HPRT1 (0.55) | HPRT1BLMALDH1A1KMT2AMEN1 | |
| SCHEMBL147641 | 0.83 | HPRT1 (0.67) | HPRT1PNPBLMALDH1A1KMT2A | |
| SCHEMBL7132437 | 0.82 | HPRT1 (0.60) | HPRT1PNPBLMALDH1A1KMT2A | |
| Ganciclovir SCHEMBL8689225 | 0.82 | BLM (0.65) | HPRT1PNPBLMALDH1A1KMT2A | |
| Water SCHEMBL10481455 | 0.82 | HPRT1 (0.54) | HPRT1PNPBLMALDH1A1KMT2A | |
| SCHEMBL10970955 | 0.81 | HPRT1 (0.47) | HPRT1PNPBLMALDH1A1KMT2A |
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 |
|---|---|---|---|---|---|---|---|
| EP-0138656-B1 | CYCLIC PYROPHOSPHATES OF PURINE AND PYRIMIDINE ACYCLONUCLEOSIDES, THEIR PREPARATION AND THEIR APPLICATION IN ANTI-VIRAL COMPOSITIONS | MERCK & CO. INC. (US) | 1989-09-27 | — | — | EP | disclosed |
| US-4670424-A | Cyclic pyrophosphates of purine and pyrimidine acyclonucleosides | MERCK & CO., INC. (US) | 1987-06-02 | — | — | US | disclosed |
| EP-0138656-A1 | Cyclic pyrophosphates of purine and pyrimidine acyclonucleosides, their preparation and their application in anti-viral compositions | MERCK & CO. INC. (US) | 1985-04-24 | — | — | EP | disclosed |