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 | |
|---|---|---|---|---|
| ▸ | JAK3 known ✓ | P52333 | 1/20 | 0.37 |
| ▸ | SCN9A known ✓ | Q15858 | 3/20 | 0.32 |
| ▸ | CES2 | O00748 | 2/20 | 0.42 |
| ▸ | SOD1 | P00441 | 1/20 | 0.40 |
| ▸ | RPS6KA3 | P51812 | 1/20 | 0.37 |
| ▸ | IDO1 | P14902 | 2/20 | 0.34 |
| ▸ | RXRA | P19793 | 3/20 | 0.34 |
| ▸ | RXRB | P28702 | 3/20 | 0.34 |
| ▸ | RXRG | P48443 | 3/20 | 0.34 |
| ▸ | MAPT | P10636 | 1/20 | 0.34 |
| ▸ | TLR8 | Q9NR97 | 1/20 | 0.33 |
| ▸ | LMNA | P02545 | 1/20 | 0.32 |
| ▸ | P2RX1 | P51575 | 1/20 | 0.32 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.32 |
| ▸ | GAA | P10253 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL28674018 | 0.83 | SOD1 (0.46) | CES2SOD1RPS6KA3JAK3IDO1 | |
| SCHEMBL19391971 | 0.78 | KIF11 (0.46) | CES2 | |
| SCHEMBL13863863 | 0.71 | CES2 (0.48) | CES2SOD1IDO1RXRARXRB | |
| SCHEMBL15453834 | 0.68 | CES2 (0.52) | CES2SOD1IDO1RXRARXRB | |
| SCHEMBL18377008 | 0.67 | BACE1 (0.40) | MAPTLMNAGAA | |
| SCHEMBL7647561 | 0.67 | CES2 (0.50) | CES2SOD1RXRARXRBRXRG | |
| SCHEMBL440959 | 0.66 | CES2 (0.58) | CES2IDO1RXRARXRBRXRG | |
| SCHEMBL28852091 | 0.66 | TSHR (0.38) | SOD1MAPT | |
| SCHEMBL10063428 | 0.66 | F2 (0.34) | MAPT | |
| SCHEMBL15759861 | 0.66 | ALDH1A1 (0.43) | MAPTLMNA |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110079867-B | On-DNA wittig reaction method in DNA coding compound library and prepared On-DNA olefin compound | 上海药明康德新药开发有限公司 | 2022-01-04 | — | — | CN | disclosed |