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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.67 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.67 |
| ▸ | ACHE known ✓ | P22303 | 2/20 | 0.37 |
| ▸ | NR1H2 | P55055 | 2/20 | 0.52 |
| ▸ | NR1H3 | Q13133 | 2/20 | 0.52 |
| ▸ | HPGD | P15428 | 2/20 | 0.46 |
| ▸ | TSHR | P16473 | 4/20 | 0.37 |
| ▸ | LMNA | P02545 | 1/20 | 0.37 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.37 |
| ▸ | MAPT | P10636 | 2/20 | 0.35 |
| ▸ | NPC1 | O15118 | 3/20 | 0.33 |
| ▸ | RAB9A | P51151 | 3/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.33 |
| ▸ | CES2 | O00748 | 1/20 | 0.32 |
| ▸ | CES1 | P23141 | 1/20 | 0.32 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.32 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.32 |
| ▸ | TP53 | P04637 | 1/20 | 0.32 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| SCHEMBL63526 | 0.97 | ESR1 (0.70) | ESR1ESR2NR1H2NR1H3HPGD | |
| SCHEMBL12191039 | 0.93 | ESR1 (0.75) | ESR1ESR2NR1H2NR1H3HPGD | |
| SCHEMBL27473457 | 0.93 | ESR1 (0.67) | ESR1ESR2NR1H2NR1H3HPGD | |
| SCHEMBL2141372 | 0.87 | ESR1 (0.54) | ESR1ESR2NR1H2NR1H3HPGD | |
| SCHEMBL12191040 | 0.85 | ESR1 (0.58) | ESR1ESR2NR1H2NR1H3HPGD | |
| SCHEMBL12972969 | 0.83 | ESR1 (0.62) | ESR1ESR2NR1H2NR1H3HPGD | |
| SCHEMBL988671 | 0.83 | ESR1 (0.62) | ESR1ESR2NR1H2NR1H3HPGD | |
| SCHEMBL12191049 | 0.81 | ESR1 (0.54) | ESR1ESR2NR1H2NR1H3HPGD | |
| Diphenylsulfane SCHEMBL29268628 | 0.81 | ESR1 (0.54) | ESR1ESR2NR1H2NR1H3HPGD | |
| SCHEMBL15485716 | 0.81 | ESR1 (0.60) | ESR1ESR2NR1H2NR1H3HPGD |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110317007-A | A kind of novel external wall regeneration heat preservation cotton material | 安徽恒兴新型建材有限公司 | 2019-10-11 | — | — | CN | claimed |
| CN-110200836-A | Hair colourant compositions, method and the box set comprising the composition | 诺赛尔股份有限公司 | 2019-09-06 | — | — | CN | disclosed |
| CN-109661436-A | Curing reactive silicone gels and uses thereof | 道康宁东丽株式会社 | 2019-04-19 | — | — | CN | disclosed |
| CN-108882661-A | A kind of stretchable electromagnetic wave shield film of transparent flexible and preparation method thereof | 中国科学院深圳先进技术研究院 | 2018-11-23 | — | — | CN | disclosed |
| CN-104837924-B | For the method producing polycarbonate compositions | 沙特基础全球技术有限公司 | 2016-11-09 | — | — | CN | disclosed |