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 | |
|---|---|---|---|---|
| ▸ | PTGS1 known ✓ | P23219 | 2/20 | 0.56 |
| ▸ | PTGS2 known ✓ | P35354 | 2/20 | 0.56 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.51 |
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.46 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.46 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.46 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.46 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.46 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.46 |
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.46 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.46 |
| ▸ | GABRA5 | P31644 | 10/20 | 0.55 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.54 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.54 |
| ▸ | GAA | P10253 | 1/20 | 0.51 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.51 |
| ▸ | PKM | P14618 | 2/20 | 0.50 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.48 |
| ▸ | CA12 | O43570 | 1/20 | 0.46 |
| ▸ | MT-CO2 | P00403 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL286436 | 0.98 | PTGS1 (0.58) | PTGS1PTGS2GABRA5ALDH1A1NPSR1 | |
| SCHEMBL256699 | 0.82 | PTGS1 (0.59) | PTGS1PTGS2GABRA5ALDH1A1NPSR1 | |
| SCHEMBL1776269 | 0.81 | PTGS2 (0.50) | PTGS1PTGS2GABRA5ALDH1A1KMT2A | |
| SCHEMBL3820430 | 0.81 | GABRA5 (0.52) | GABRA5ALDH1A1NPSR1 | |
| SCHEMBL195699 | 0.81 | PTGS1 (0.58) | PTGS1PTGS2GABRA5ALDH1A1NPSR1 | |
| SCHEMBL935024 | 0.81 | PTGS1 (0.58) | PTGS1PTGS2GABRA5ALDH1A1NPSR1 | |
| SCHEMBL107436 | 0.81 | PTGS1 (0.58) | PTGS1PTGS2GABRA5ALDH1A1NPSR1 | |
| SCHEMBL1777407 | 0.80 | GABRA5 (0.51) | GABRA5ALDH1A1 | |
| SCHEMBL12844155 | 0.79 | PTGS1 (0.56) | PTGS1PTGS2GABRA5ALDH1A1NPSR1 | |
| SCHEMBL3828988 | 0.79 | ALDH1A1 (0.43) | PTGS1PTGS2GABRA5ALDH1A1NPSR1 |
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-1144524-A | Oxime derivative and fungicide containing the same as active ingredient | SHIONOGI & CO (JP) | 1997-03-05 | — | — | CN | disclosed |