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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PPARD known ✓ | Q03181 | 1/20 | 0.44 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.50 |
| ▸ | FFAR1 | O14842 | 2/20 | 0.50 |
| ▸ | FFAR4 | Q5NUL3 | 1/20 | 0.46 |
| ▸ | MAPT | P10636 | 1/20 | 0.44 |
| ▸ | LCK | P06239 | 1/20 | 0.44 |
| ▸ | ZDHHC20 | Q5W0Z9 | 1/20 | 0.44 |
| ▸ | ZDHHC2 | Q9UIJ5 | 1/20 | 0.44 |
| ▸ | ACE2 | Q9BYF1 | 1/20 | 0.41 |
| ▸ | CA1 | P00915 | 2/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.40 |
| ▸ | ZDHHC7 | Q9NXF8 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| SCHEMBL154436 | 0.98 | GPR84 (0.52) | GPR84FFAR1FFAR4MAPTLCK | |
| SCHEMBL31491249 | 0.96 | GPR84 (0.55) | GPR84FFAR1FFAR4MAPTLCK | |
| SCHEMBL5414249 | 0.96 | GPR84 (0.55) | GPR84FFAR1FFAR4MAPTLCK | |
| SCHEMBL31491247 | 0.96 | GPR84 (0.55) | GPR84FFAR1FFAR4MAPTLCK | |
| SCHEMBL9445345 | 0.91 | CA2 (0.45) | GPR84FFAR1FFAR4MAPTLCK | |
| SCHEMBL8472262 | 0.82 | — | — | |
| SCHEMBL1802001 | 0.81 | GPR84 (0.44) | GPR84FFAR1FFAR4MAPTLCK | |
| SCHEMBL9250546 | 0.81 | GPR84 (0.47) | GPR84FFAR1FFAR4MAPTCA1 | |
| SCHEMBL6468137 | 0.79 | GPR84 (0.50) | GPR84FFAR1FFAR4MAPTLCK | |
| SCHEMBL11782858 | 0.79 | GPR84 (0.50) | GPR84FFAR1FFAR4MAPTLCK |
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 |
|---|---|---|---|---|---|---|---|
| US-7951896-B2 | Process for the production of NCO prepolymers that are stable to sedimentation, and their use | BAYER MATERIALSCIENCE AG (DE) | 2011-05-31 | — | — | US | disclosed |
| US-20070010643-A1 | Process for the production of NCO prepolymers that are stable to sedimentation, and their use | BAYER MATERIALSCIENCE AG | 2007-01-11 | — | — | US | disclosed |
| CN-1721461-A | Preparation of clear isocyanate prepolymer based on hexanediol ether carbonate | BAYER MATERIALSCIENCE AG (DE) | 2006-01-18 | — | — | CN | disclosed |
| CN-1721461-A | Preparation of clear isocyanate prepolymer based on hexanediol ether carbonate | BAYER MATERIALSCIENCE AG (DE) | 2006-01-18 | — | — | CN | disclosed |
| EP-1614702-A1 | Preparation of clear isocyanate prepolymers based on hexanediol ether carbonate | Bayer MaterialScience AG (DE) | 2006-01-11 | — | — | EP | disclosed |