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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.50 |
| ▸ | PTGS1 known ✓ | P23219 | 2/20 | 0.47 |
| ▸ | PTGS2 known ✓ | P35354 | 2/20 | 0.47 |
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.47 |
| ▸ | TP53 | P04637 | 1/20 | 0.58 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.58 |
| ▸ | NPC1 | O15118 | 1/20 | 0.56 |
| ▸ | CASP3 | P42574 | 1/20 | 0.56 |
| ▸ | SENP8 | Q96LD8 | 1/20 | 0.56 |
| ▸ | SENP7 | Q9BQF6 | 1/20 | 0.56 |
| ▸ | SENP6 | Q9GZR1 | 1/20 | 0.56 |
| ▸ | MAOA | P21397 | 3/20 | 0.54 |
| ▸ | MAOB | P27338 | 3/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.52 |
| ▸ | FBP1 | P09467 | 1/20 | 0.50 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.48 |
| ▸ | UNG | P13051 | 1/20 | 0.47 |
| ▸ | RELA | Q04206 | 1/20 | 0.46 |
| ▸ | BRD4 | O60885 | 1/20 | 0.43 |
| ▸ | PIM1 | P11309 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL29456572 | 0.98 | — | — | |
| SCHEMBL7227961 | 0.98 | TP53 (0.60) | TP53TDP1NPC1CASP3SENP8 | |
| SCHEMBL65797 | 0.98 | — | — | |
| Hydrochloric Acid SCHEMBL22772087 | 0.95 | TP53 (0.58) | TP53TDP1NPC1CASP3SENP8 | |
| Formic Acid SCHEMBL26965059 | 0.91 | TP53 (0.54) | TP53TDP1NPC1CASP3SENP8 | |
| SCHEMBL6057077 | 0.89 | CYP2A6 (0.67) | TP53TDP1NPC1CASP3SENP8 | |
| SCHEMBL6480084 | 0.89 | TP53 (0.52) | TP53TDP1NPC1CASP3SENP8 | |
| Propionaldehyde SCHEMBL11056597 | 0.87 | MAOA (0.53) | TP53TDP1NPC1CASP3SENP8 | |
| Isopropyl Alcohol SCHEMBL10612827 | 0.87 | TP53 (0.55) | TP53TDP1NPC1CASP3SENP8 | |
| SCHEMBL3824008 | 0.85 | TRIM24 (0.53) | TP53TDP1NPC1CASP3SENP8 |
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 2 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-1069022-A | 4-[2-(2-hydroxyl-2-benzene ethylamino) oxyethyl group that is used for the treatment of obesity and correlation behavior] phenylacetic acid derivatives | ICI PLC (GB) | 1993-02-17 | — | — | CN | disclosed |