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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 4/20 | 0.39 |
| ▸ | HTR1E known ✓ | P28566 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 7/20 | 0.39 |
| ▸ | MAPT | P10636 | 2/20 | 0.39 |
| ▸ | S1PR3 | Q99500 | 1/20 | 0.39 |
| ▸ | GAA | P10253 | 3/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.37 |
| ▸ | HTT | P42858 | 1/20 | 0.36 |
| ▸ | LMNA | P02545 | 3/20 | 0.35 |
| ▸ | KCNMA1 | Q12791 | 1/20 | 0.35 |
| ▸ | CSNK2A1 | P68400 | 1/20 | 0.34 |
| ▸ | GRM8 | O00222 | 3/20 | 0.34 |
| ▸ | GRM6 | O15303 | 3/20 | 0.34 |
| ▸ | GRM4 | Q14833 | 3/20 | 0.34 |
| ▸ | GRM7 | Q14831 | 2/20 | 0.34 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.34 |
| ▸ | AURKB | Q96GD4 | 1/20 | 0.33 |
| ▸ | TP53 | P04637 | 1/20 | 0.33 |
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 SCHEMBL7984013 | 0.98 | KMT2A (0.39) | KMT2AMEN1MAPTHTR1ES1PR3 | |
| SCHEMBL5736846 | 0.97 | KMT2A (0.41) | KMT2AMEN1MAPTHTR1ES1PR3 | |
| SCHEMBL6614428 | 0.84 | KMT2A (0.37) | KMT2AMEN1MAPTHTR1ES1PR3 | |
| SCHEMBL3042064 | 0.80 | ALDH1A1 (0.40) | KMT2AMEN1MAPTHTR1ES1PR3 | |
| SCHEMBL5736347 | 0.77 | MAPT (0.44) | KMT2AMEN1MAPTHTR1ES1PR3 | |
| SCHEMBL7231664 | 0.76 | KMT2A (0.41) | KMT2AMEN1MAPTALDH1A1HTT | |
| Bromide SCHEMBL8001925 | 0.75 | MAPT (0.42) | KMT2AMEN1MAPTHTR1ES1PR3 | |
| SCHEMBL5734992 | 0.73 | GAA (0.34) | KMT2AMEN1MAPTGAAALDH1A1 | |
| SCHEMBL27541170 | 0.69 | ALDH1A1 (0.51) | KMT2AMEN1MAPTGAAALDH1A1 | |
| SCHEMBL6782278 | 0.68 | KMT2A (0.40) | KMT2AMEN1MAPTHTR1ES1PR3 |
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 |
|---|---|---|---|---|---|---|---|
| WO-2001055139-A1 | ISOTHIAZOLE DERIVATIVES AND THEIR USE AS PESTICIDES | SYNGENTA LIMITED (GB) | 2001-08-02 | — | — | WO | disclosed |