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 | |
|---|---|---|---|---|
| ▸ | ADRB2 known ✓ | P07550 | 1/20 | 0.40 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.40 |
| ▸ | ADRB3 known ✓ | P13945 | 1/20 | 0.40 |
| ▸ | GRIN2A known ✓ | Q12879 | 1/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.63 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.45 |
| ▸ | PARP10 | Q53GL7 | 1/20 | 0.44 |
| ▸ | PARP3 | Q9Y6F1 | 1/20 | 0.44 |
| ▸ | CES2 | O00748 | 1/20 | 0.41 |
| ▸ | CES1 | P23141 | 1/20 | 0.41 |
| ▸ | ALDH5A1 | P51649 | 1/20 | 0.40 |
| ▸ | ABAT | P80404 | 1/20 | 0.40 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.40 |
| ▸ | NR1H4 | Q96RI1 | 1/20 | 0.40 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.39 |
| ▸ | MAPT | P10636 | 1/20 | 0.39 |
| ▸ | GRIN2D | O15399 | 1/20 | 0.38 |
| ▸ | GRIN3B | O60391 | 1/20 | 0.38 |
| ▸ | GRIN1 | Q05586 | 1/20 | 0.38 |
| ▸ | GRIN2B | Q13224 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| SCHEMBL28435221 | 0.98 | ALDH1A1 (0.66) | ALDH1A1CYP2A6PARP10PARP3CES2 | |
| Benzaldehyde SCHEMBL5077244 | 0.85 | ALDH1A1 (0.50) | ALDH1A1CYP2A6CES2CES1MAPT | |
| SCHEMBL19349431 | 0.81 | TAS1R3 (0.49) | ALDH1A1CES2CES1KDM4EMAPT | |
| SCHEMBL28139530 | 0.79 | ALDH1A1 (0.61) | ALDH1A1CYP2A6PARP10PARP3ADRB2 | |
| SCHEMBL3757660 | 0.79 | ALDH1A1 (0.68) | ALDH1A1CYP2A6PARP10PARP3CES2 | |
| SCHEMBL29017437 | 0.78 | ALDH1A1 (0.50) | ALDH1A1CYP2A6PARP10PARP3ADRB2 | |
| SCHEMBL28033399 | 0.78 | ALDH1A1 (1.00) | ALDH1A1MAPTGRIN2DGRIN3BGRIN1 | |
| SCHEMBL79533 | 0.78 | ALDH1A1 (1.00) | ALDH1A1MAPTGRIN2DGRIN3BGRIN1 | |
| SCHEMBL1942621 | 0.76 | KMT2A (0.54) | ALDH1A1CES2CES1KDM4EMAPT | |
| Water SCHEMBL27946908 | 0.75 | TSHR (0.58) | ALDH1A1CES2CES1KDM4EMAPT |
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-1101040-A | Diaryl derivatives and their use as crop protection agents | BASF AG (DE) | 1995-04-05 | — | — | CN | disclosed |