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 | |
|---|---|---|---|---|
| ▸ | PDGFRB known ✓ | P09619 | 1/20 | 0.61 |
| ▸ | KDR known ✓ | P35968 | 1/20 | 0.61 |
| ▸ | FLT3 known ✓ | P36888 | 1/20 | 0.61 |
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.56 |
| ▸ | NPC1 | O15118 | 9/20 | 0.69 |
| ▸ | RAB9A | P51151 | 7/20 | 0.69 |
| ▸ | SMN1; SMN2 | Q16637 | 5/20 | 0.69 |
| ▸ | BCHE | P06276 | 1/20 | 0.69 |
| ▸ | TLR9 | Q9NR96 | 1/20 | 0.62 |
| ▸ | MAPT | P10636 | 3/20 | 0.59 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.59 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.56 |
| ▸ | GAA | P10253 | 2/20 | 0.56 |
| ▸ | GLA | P06280 | 1/20 | 0.56 |
| ▸ | HPGD | P15428 | 3/20 | 0.56 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.56 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.55 |
| ▸ | CASP1 | P29466 | 1/20 | 0.52 |
| ▸ | MAPK10 | P53779 | 1/20 | 0.52 |
| ▸ | CASP7 | P55210 | 1/20 | 0.52 |
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 SCHEMBL27478798 | 1.00 | NPC1 (0.69) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| SCHEMBL87505 | 0.98 | NPC1 (0.71) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| SCHEMBL29371290 | 0.98 | NPC1 (0.71) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| SCHEMBL708285 | 0.94 | NPC1 (0.72) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| SCHEMBL24596471 | 0.94 | NPC1 (0.72) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| Methylamine SCHEMBL27992977 | 0.92 | NPC1 (0.65) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| SCHEMBL4954320 | 0.91 | NPC1 (0.81) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| Diphenylamine SCHEMBL28773405 | 0.87 | PDGFRB (0.61) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| SCHEMBL24596469 | 0.87 | NPC1 (0.64) | NPC1RAB9ASMN1; SMN2BCHETLR9 | |
| SCHEMBL713067 | 0.86 | NPC1 (0.62) | NPC1RAB9ASMN1; SMN2BCHETLR9 |
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 |
|---|---|---|---|---|---|---|---|
| US-20080226985-A1 | High temperature cycle properties, inexpensive electrode material; polyphenylquinoxaline active material; secondary batteries, electric double layer capacitors, redox capacitors, condensers | NEC TOKIN CORPORATION (JP) | 2008-09-18 | — | — | US | disclosed |
| WO-2002103825-A1 | METHOD FOR PRODUCING COMPOSITE MATERIAL FOR ELECTRODE COMPRISING QUINOXALINE BASED POLYMER, SUCH MATERIAL, ELECTRODE AND BATTERY USING THE SAME | SHOWA DENKO K.K. (JP) | 2002-12-27 | — | — | WO | disclosed |