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 5)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NPC1 | O15118 | 1/20 | 0.30 |
| ▸ | GAA | P10253 | 1/20 | 0.30 |
| ▸ | RAB9A | P51151 | 1/20 | 0.30 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.30 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL9569833 | 0.98 | NPC1 (0.31) | NPC1GAARAB9ASMN1; SMN2HSD17B10 | |
| SCHEMBL23302243 | 0.75 | SMN1; SMN2 (0.35) | NPC1GAARAB9ASMN1; SMN2HSD17B10 | |
| SCHEMBL13169127 | 0.75 | NPC1 (0.32) | NPC1GAARAB9ASMN1; SMN2HSD17B10 | |
| SCHEMBL15918185 | 0.68 | NPC1 (0.33) | NPC1GAARAB9ASMN1; SMN2HSD17B10 | |
| SCHEMBL24114852 | 0.60 | — | — | |
| SCHEMBL1219152 | 0.58 | — | — | |
| SCHEMBL11211865 | 0.58 | — | — | |
| SCHEMBL9569879 | 0.58 | — | — | |
| Trifluoroacetic Acid SCHEMBL9547951 | 0.58 | KCNJ1 (0.39) | SMN1; SMN2HSD17B10 | |
| Fluoride SCHEMBL28750147 | 0.57 | — | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5227500-A | Halogenated 1,3-dioxolanes and derivatives | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 1993-07-13 | — | — | US | disclosed |
| EP-0529741-A1 | Procedure for the preparation of halogenated 1,3-dioxolanes | E.I. DU PONT DE NEMOURS AND COMPANY (US) | 1993-03-03 | — | — | EP | disclosed |
| US-5057586-A | Fluoropolymers | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 1991-10-15 | — | — | US | disclosed |
| US-4973714-A | ADDITION POLYMERS, FLUOROPOLYMERS, HEAT RESISTANCE | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 1990-11-27 | — | — | US | disclosed |
| US-4810806-A | FROM A HALOETHYL CARBOXYLATE | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 1989-03-07 | — | — | US | disclosed |
| EP-0301881-A1 | Halogenated 1,3-dioxolanes and derivatives | E.I. DU PONT DE NEMOURS AND COMPANY (US) | 1989-02-01 | — | — | EP | disclosed |