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 | 3/20 | 0.48 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.42 |
| ▸ | CES2 | O00748 | 3/20 | 0.60 |
| ▸ | CES1 | P23141 | 3/20 | 0.60 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.56 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.56 |
| ▸ | GAA | P10253 | 1/20 | 0.55 |
| ▸ | GPR52 | Q9Y2T5 | 1/20 | 0.50 |
| ▸ | TSHR | P16473 | 2/20 | 0.49 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.48 |
| ▸ | MAPK1 | P28482 | 3/20 | 0.48 |
| ▸ | MAPT | P10636 | 3/20 | 0.47 |
| ▸ | HPGD | P15428 | 2/20 | 0.47 |
| ▸ | NPC1 | O15118 | 2/20 | 0.47 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.46 |
| ▸ | ERCC5 | P28715 | 1/20 | 0.46 |
| ▸ | FEN1 | P39748 | 1/20 | 0.46 |
| ▸ | BCHE | P06276 | 1/20 | 0.45 |
| ▸ | MAOB | P27338 | 1/20 | 0.44 |
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 SCHEMBL29955657 | 1.00 | CES2 (0.60) | CES2CES1ALDH1A1ALOX15GAA | |
| SCHEMBL295344 | 0.98 | CES2 (0.62) | CES2CES1ALDH1A1ALOX15GAA | |
| Water SCHEMBL28342642 | 0.85 | CES2 (0.61) | CES2CES1ALDH1A1ALOX15GAA | |
| SCHEMBL420969 | 0.83 | ALDH1A1 (0.59) | CES2CES1ALDH1A1ALOX15GAA | |
| SCHEMBL2650858 | 0.81 | CES2 (0.50) | CES2CES1ALDH1A1ALOX15GAA | |
| SCHEMBL250099 | 0.80 | CES2 (0.71) | CES2CES1ALDH1A1ALOX15GAA | |
| SCHEMBL30293901 | 0.80 | CES2 (0.71) | CES2CES1ALDH1A1ALOX15GAA | |
| SCHEMBL118109 | 0.80 | CES2 (0.58) | CES2CES1ALDH1A1ALOX15GAA | |
| SCHEMBL30634467 | 0.80 | CES2 (0.58) | CES2CES1ALDH1A1ALOX15GAA | |
| SCHEMBL9211931 | 0.80 | CES2 (0.58) | CES2CES1ALDH1A1ALOX15GAA |
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-112979523-B | Preparation method of chiral 1, 4-diphenyl-2-hydroxy-1, 4-dibutyl ketone compound | 中国科学技术大学 | 2024-05-28 | — | — | CN | disclosed |
| CN-112979523-A | Preparation method of chiral 1, 4-diphenyl-2-hydroxy-1, 4-dibutanone compound | 中国科学技术大学 | 2021-06-18 | — | — | CN | disclosed |
| CN-110357891-A | The 2- hydroxypyrrole derivatives and its synthetic method and application that chromone base replaces | 云南大学 | 2019-10-22 | — | — | CN | disclosed |
| CN-102786476-B | compounds as opioid receptor modulators | 詹森药业有限公司 | 2017-01-18 | — | — | CN | disclosed |
| US-5306819-A | Anxiolytic agents | NEUROGEN CORPORATION (US) | 1994-04-26 | — | — | US | disclosed |