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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.36 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.42 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.41 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.41 |
| ▸ | S100A4 | P26447 | 2/20 | 0.41 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.41 |
| ▸ | TLR9 | Q9NR96 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.41 |
| ▸ | GABRA1 | P14867 | 1/20 | 0.37 |
| ▸ | GABRB1 | P18505 | 1/20 | 0.37 |
| ▸ | GABRA2 | P47869 | 1/20 | 0.37 |
| ▸ | GABRB2 | P47870 | 1/20 | 0.37 |
| ▸ | CA1 | P00915 | 2/20 | 0.36 |
| ▸ | CA2 | P00918 | 2/20 | 0.36 |
| ▸ | CA7 | P43166 | 2/20 | 0.36 |
| ▸ | CA9 | Q16790 | 2/20 | 0.36 |
| ▸ | LMNA | P02545 | 1/20 | 0.36 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
| ▸ | HPGD | P15428 | 1/20 | 0.36 |
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 SCHEMBL28487363 | 0.84 | ALOX15 (0.50) | ALOX15TDP1MAPK1S100A4HSP90AA1 | |
| SCHEMBL28408274 | 0.82 | ALOX15 (0.52) | ALOX15TDP1MAPK1S100A4HSP90AA1 | |
| SCHEMBL11013516 | 0.81 | ALOX15 (0.52) | ALOX15TDP1MAPK1S100A4HSP90AA1 | |
| SCHEMBL29145887 | 0.80 | S100A4 (0.46) | ALOX15TDP1MAPK1S100A4HSP90AA1 | |
| SCHEMBL11280304 | 0.79 | CCR5 (0.40) | ALOX15TDP1MAPK1S100A4HSP90AA1 | |
| Water SCHEMBL28315267 | 0.77 | GABRA1 (0.39) | TDP1MAPK1GABRA1GABRB1GABRA2 | |
| Methyl Alcohol SCHEMBL28582433 | 0.77 | ALOX15 (0.50) | ALOX15TDP1MAPK1S100A4HSP90AA1 | |
| Water SCHEMBL22361233 | 0.75 | ALOX15 (0.42) | ALOX15TDP1MAPK1S100A4HSP90AA1 | |
| Water SCHEMBL28177308 | 0.75 | MAPK1 (0.45) | ALOX15TDP1MAPK1S100A4HSP90AA1 | |
| Dimethylamine SCHEMBL11280306 | 0.72 | ALOX15 (0.44) | ALOX15TDP1MAPK1S100A4HSP90AA1 |
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 10 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-113933408-A | Analysis method of polybrominated diphenyl ethers in grains | 国家粮食和物资储备局科学研究院 | 2022-01-14 | — | — | CN | claimed |
| CN-109158086-A | A kind of method of hypersensitive analysis underwater trace polybrominated diphenyl ethers | 山东省分析测试中心 | 2019-01-08 | — | — | CN | claimed |
| CN-113945650-A | Method for simultaneously analyzing persistent organic pollutants in grains | 国家粮食和物资储备局科学研究院 | 2022-01-18 | — | — | CN | disclosed |
| CN-113933408-A | Analysis method of polybrominated diphenyl ethers in grains | 国家粮食和物资储备局科学研究院 | 2022-01-14 | — | — | CN | disclosed |
| CN-110068634-B | Method for detecting twelve polybrominated diphenyl ethers in soil | 华东师范大学 | 2020-07-17 | — | — | CN | disclosed |
| CN-110068634-A | The detection method of 12 kinds of polybrominated diphenyl ethers in a kind of soil | 华东师范大学 | 2019-07-30 | — | — | CN | disclosed |
| CN-107202854-B | A kind of method of polybrominated diphenyl ether residue amount in quick detection shellfish | 中国水产科学研究院黄海水产研究所 | 2019-02-15 | — | — | CN | disclosed |
| CN-109158086-A | A kind of method of hypersensitive analysis underwater trace polybrominated diphenyl ethers | 山东省分析测试中心 | 2019-01-08 | — | — | CN | disclosed |
| CN-108752463-A | A kind of preparation method and its usage of 2,4,4 '-tribromo Biphenyl Ether immunogene | 上海交通大学 | 2018-11-06 | — | — | CN | disclosed |
| CN-107202854-A | A kind of method of polybrominated diphenyl ether residue amount in quick detection shellfish | 中国水产科学研究院黄海水产研究所 | 2017-09-26 | — | — | CN | disclosed |