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 | |
|---|---|---|---|---|
| ▸ | PARP1 known ✓ | P09874 | 1/20 | 0.61 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.57 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.57 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.51 |
| ▸ | KCNK3 known ✓ | O14649 | 1/20 | 0.51 |
| ▸ | CES2 | O00748 | 2/20 | 0.65 |
| ▸ | CES1 | P23141 | 2/20 | 0.65 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.59 |
| ▸ | NR4A2 | P43354 | 1/20 | 0.54 |
| ▸ | CA12 | O43570 | 1/20 | 0.54 |
| ▸ | CA1 | P00915 | 1/20 | 0.54 |
| ▸ | CA2 | P00918 | 1/20 | 0.54 |
| ▸ | CA6 | P23280 | 1/20 | 0.54 |
| ▸ | CA9 | Q16790 | 1/20 | 0.54 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.51 |
| ▸ | HPGD | P15428 | 2/20 | 0.50 |
| ▸ | NPC1 | O15118 | 2/20 | 0.50 |
| ▸ | RAB9A | P51151 | 2/20 | 0.50 |
| ▸ | KMO | O15229 | 1/20 | 0.50 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.50 |
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 | |
|---|---|---|---|---|
| SCHEMBL13950378 | 0.96 | CES2 (0.71) | CES2CES1PARP1L3MBTL1HDAC1 | |
| SCHEMBL29665004 | 0.96 | CES2 (0.71) | CES2CES1PARP1L3MBTL1HDAC1 | |
| SCHEMBL28396 | 0.96 | CES2 (0.71) | CES2CES1PARP1L3MBTL1HDAC1 | |
| Hydrochloric Acid SCHEMBL5777634 | 0.93 | CES2 (0.68) | CES2CES1PARP1L3MBTL1HDAC1 | |
| SCHEMBL28208655 | 0.93 | CES2 (0.68) | CES2CES1PARP1L3MBTL1HDAC1 | |
| Hydrochloric Acid SCHEMBL30596526 | 0.93 | CES2 (0.68) | CES2CES1PARP1L3MBTL1HDAC1 | |
| Lithium SCHEMBL30901907 | 0.93 | CES2 (0.68) | CES2CES1PARP1L3MBTL1HDAC1 | |
| SCHEMBL11459100 | 0.93 | CES2 (0.68) | CES2CES1PARP1L3MBTL1HDAC1 | |
| Methyl Alcohol SCHEMBL27893546 | 0.91 | CES2 (0.65) | CES2CES1PARP1L3MBTL1HDAC1 | |
| SCHEMBL15268423 | 0.89 | CES2 (0.63) | CES2CES1PARP1L3MBTL1HDAC1 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0203195-B1 | FLUORINE-SUBSTITUTED PHENYL BENZOATES AND PROCESS FOR THEIR PREP ARATION | SAGAMI CHEMICAL RESEARCH CENTER (JP) | 1990-09-26 | — | — | EP | disclosed |
| US-4705884-A | Fluorine-substituted phenyl benzoates and process for producing same | SAGAMI CHEMICAL RESEARCH CENTER (JP) | 1987-11-10 | — | — | US | disclosed |
| EP-0203195-A1 | FLUORINE-SUBSTITUTED PHENYL BENZOATES AND PROCESS FOR THEIR PREP ARATION | SAGAMI CHEMICAL RESEARCH CENTER (JP) | 1986-12-03 | — | — | EP | disclosed |