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 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ITGB3 known ✓ | P05106 | 2/20 | 0.59 |
| ▸ | ITGA2B known ✓ | P08514 | 2/20 | 0.59 |
| ▸ | ACE known ✓ | P12821 | 5/20 | 0.57 |
| ▸ | CTSC | P53634 | 2/20 | 0.63 |
| ▸ | LMNA | P02545 | 1/20 | 0.58 |
| ▸ | MME | P08473 | 1/20 | 0.58 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.56 |
| ▸ | NAALAD2 | Q9Y3Q0 | 1/20 | 0.55 |
| ▸ | ECE1 | P42892 | 1/20 | 0.55 |
| ▸ | MMP2 | P08253 | 1/20 | 0.54 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.54 |
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 SCHEMBL28030234 | 1.00 | CTSC (0.63) | CTSCITGB3ITGA2BLMNAMME | |
| SCHEMBL232699 | 0.98 | CTSC (0.60) | CTSCITGB3ITGA2BLMNAMME | |
| SCHEMBL232698 | 0.98 | CTSC (0.60) | CTSCITGB3ITGA2BLMNAMME | |
| SCHEMBL4432590 | 0.98 | CTSC (0.60) | CTSCITGB3ITGA2BLMNAMME | |
| Hydrochloric Acid SCHEMBL3634876 | 0.97 | CTSC (0.59) | CTSCITGB3ITGA2BLMNAMME | |
| Hydrochloric Acid SCHEMBL9501928 | 0.97 | CTSC (0.59) | CTSCITGB3ITGA2BLMNAMME | |
| Bromide SCHEMBL11242976 | 0.97 | CTSC (0.59) | CTSCITGB3ITGA2BLMNAMME | |
| Bromide SCHEMBL11242978 | 0.97 | CTSC (0.59) | CTSCITGB3ITGA2BLMNAMME | |
| SCHEMBL8068319 | 0.92 | MME (0.61) | CTSCITGB3ITGA2BLMNAMME | |
| SCHEMBL8068326 | 0.92 | MME (0.61) | CTSCITGB3ITGA2BLMNAMME |
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 |
|---|---|---|---|---|---|---|---|
| CN-104931628-B | Fe3O4-COOH magnetic nano-material modified open tubular column as well as preparation method and application thereof | 华南师范大学 | 2017-03-22 | — | — | CN | disclosed |
| CN-104931628-A | Fe3O4-COOH magnetic nano-material modified open tubular column as well as preparation method and application thereof | UNIV SOUTH CHINA NORMAL | 2015-09-23 | — | — | CN | disclosed |