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 | |
|---|---|---|---|---|
| ▸ | PTGS1 known ✓ | P23219 | 2/20 | 0.42 |
| ▸ | CXCR1 known ✓ | P25024 | 1/20 | 0.41 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.41 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.41 |
| ▸ | MMP1 known ✓ | P03956 | 1/20 | 0.41 |
| ▸ | MMP8 known ✓ | P22894 | 1/20 | 0.41 |
| ▸ | MMP13 known ✓ | P45452 | 1/20 | 0.41 |
| ▸ | AKR1B1 | P15121 | 2/20 | 0.57 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.50 |
| ▸ | BCAT2 | O15382 | 1/20 | 0.44 |
| ▸ | CXCL8 | P10145 | 5/20 | 0.43 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.43 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.43 |
| ▸ | MAPT | P10636 | 1/20 | 0.43 |
| ▸ | FFAR1 | O14842 | 1/20 | 0.43 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.41 |
| ▸ | AKR1B10 | O60218 | 1/20 | 0.41 |
| ▸ | UGT1A9 | O60656 | 1/20 | 0.41 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.41 |
| ▸ | ABCB11 | O95342 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL3124446 | 0.98 | AKR1B1 (0.59) | AKR1B1TDP1BCAT2CXCL8KDM4E | |
| Ethylene Glycol SCHEMBL28068140 | 0.87 | AKR1B1 (0.67) | AKR1B1TDP1BCAT2CXCL8KDM4E | |
| SCHEMBL11544667 | 0.86 | AKR1B1 (0.55) | AKR1B1TDP1BCAT2CXCL8KDM4E | |
| Ether SCHEMBL8432662 | 0.86 | AKR1B1 (0.47) | AKR1B1TDP1BCAT2CXCL8FFAR1 | |
| SCHEMBL29410826 | 0.84 | AKR1B1 (0.76) | AKR1B1TDP1BCAT2CXCL8KDM4E | |
| SCHEMBL30359 | 0.84 | AKR1B1 (0.76) | AKR1B1TDP1BCAT2CXCL8KDM4E | |
| SCHEMBL10533147 | 0.84 | AKR1B1 (0.53) | AKR1B1TDP1BCAT2CXCL8KDM4E | |
| Hydrochloric Acid SCHEMBL6767821 | 0.82 | AKR1B1 (0.73) | AKR1B1TDP1BCAT2CXCL8KDM4E | |
| Iodide SCHEMBL31305035 | 0.82 | AKR1B1 (0.73) | AKR1B1TDP1BCAT2CXCL8KDM4E | |
| SCHEMBL28842838 | 0.82 | AKR1B1 (0.73) | AKR1B1TDP1BCAT2CXCL8KDM4E |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0823994-B1 | FLOWER INITIATION INDUCER | SHISEIDO CO LTD (JP) | 2003-06-04 | — | — | EP | disclosed |
| US-6174712-B1 | REACTING AN UNSATURATED FATTY ACID HAVING 16 TO 24 CARBON ATOMS AND A LIPOXYGENASE, THEN APPLYING PRODUCT TO PLANT | SHISEIDO COMPANY, LTD. (JP) | 2001-01-16 | — | — | US | disclosed |
| US-6057157-A | APPLYING TO PLANTS A FATTY ACID OF 16 TO 24 CARBON ATOMS HAVING AN OXO GROUP AND A HYDROXY GROUP AND CONTAINING 0 TO 6 DOUBLE BONDS; FOR INDUCING BUD FORMATION | SHISEIDO COMPANY, LTD. (JP) | 2000-05-02 | — | — | US | disclosed |
| US-5869606-A | REACTING N-PROTECTED AMINO ACID OR PEPTIDE ESTER WITH ETHANOLAMINE IN THE PRESENCE OF 60% AQUEOUS DIMETHYLFORMAMIDE, ESTERIFICATION WITH FATTY ACID | COMMONWEALTH SCIENTIFIC AND INDUSTRIAL RESEARCH ORGANISATION (AU) | 1999-02-09 | — | — | US | disclosed |
| EP-0823994-A1 | FLOWER INITIATION INDUCER | SHISEIDO COMPANY LIMITED (JP) | 1998-02-18 | — | — | EP | disclosed |
| EP-0506748-B1 | AMINO ACIDS, PEPTIDES OR DERIVATIVES THEREOF COUPLED TO FATS | COMMW SCIENT IND RES ORG (AU) | 1995-12-13 | — | — | EP | disclosed |
| US-4847075-A | REDUCING MELANIN PIGMENTS | YAKURIGAKU CHUO KENKYUSHO (JP) | 1989-07-11 | — | — | US | disclosed |