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 | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.51 |
| ▸ | PDE3A known ✓ | Q14432 | 3/20 | 0.48 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.48 |
| ▸ | CACNA1F known ✓ | O60840 | 2/20 | 0.39 |
| ▸ | CACNA1D known ✓ | Q01668 | 2/20 | 0.39 |
| ▸ | CACNA1S known ✓ | Q13698 | 2/20 | 0.39 |
| ▸ | CACNA1C known ✓ | Q13936 | 2/20 | 0.39 |
| ▸ | LMNA | P02545 | 5/20 | 0.51 |
| ▸ | MTOR | P42345 | 2/20 | 0.51 |
| ▸ | MDM2 | Q00987 | 1/20 | 0.51 |
| ▸ | NCOA1 | Q15788 | 1/20 | 0.51 |
| ▸ | NCOA3 | Q9Y6Q9 | 1/20 | 0.51 |
| ▸ | SLC29A1 | Q99808 | 1/20 | 0.48 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.40 |
| ▸ | POLB | P06746 | 1/20 | 0.40 |
| ▸ | MAPT | P10636 | 3/20 | 0.39 |
| ▸ | ALB | P02768 | 2/20 | 0.39 |
| ▸ | GMNN | O75496 | 1/20 | 0.35 |
| ▸ | TP53 | P04637 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| SCHEMBL366599 | 0.99 | LMNA (0.52) | LMNAMTORTHRBMDM2NCOA1 | |
| SCHEMBL22631542 | 0.99 | LMNA (0.52) | LMNAMTORTHRBMDM2NCOA1 | |
| SCHEMBL3432521 | 0.99 | LMNA (0.52) | LMNAMTORTHRBMDM2NCOA1 | |
| SCHEMBL23496606 | 0.99 | LMNA (0.52) | LMNAMTORTHRBMDM2NCOA1 | |
| Phosphoric Acid SCHEMBL15954680 | 0.94 | LMNA (0.48) | LMNAMTORTHRBMDM2NCOA1 | |
| SCHEMBL29779789 | 0.89 | LMNA (0.44) | LMNAMTORTHRBMDM2NCOA1 | |
| SCHEMBL30514296 | 0.85 | LMNA (0.53) | LMNAMTORTHRBMDM2NCOA1 | |
| Water SCHEMBL28835326 | 0.84 | LMNA (0.50) | LMNAMTORTHRBMDM2NCOA1 | |
| SCHEMBL5491556 | 0.84 | LMNA (0.52) | LMNAMTORTHRBMDM2NCOA1 | |
| SCHEMBL30463179 | 0.83 | LMNA (0.39) | LMNAMTORTHRBMDM2NCOA1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2023021530-A1 | IMPROVED SHORT PROCESS FOR SYNTHESIS OF MOLNUPIRAVIR | FERMENTA BIOTECH LIMITED (IN) | 2023-02-23 | — | — | WO | claimed |
| WO-2023021530-A1 | IMPROVED SHORT PROCESS FOR SYNTHESIS OF MOLNUPIRAVIR | FERMENTA BIOTECH LIMITED (IN) | 2023-02-23 | — | — | WO | disclosed |