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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.64 |
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.57 |
| ▸ | CYSLTR1 | Q9Y271 | 9/20 | 0.67 |
| ▸ | CYSLTR2 | Q9NS75 | 4/20 | 0.67 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.64 |
| ▸ | NPC1 | O15118 | 1/20 | 0.64 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.64 |
| ▸ | LMNA | P02545 | 1/20 | 0.64 |
| ▸ | TP53 | P04637 | 1/20 | 0.64 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.64 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.64 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.64 |
| ▸ | MAPT | P10636 | 1/20 | 0.64 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.64 |
| ▸ | TSHR | P16473 | 1/20 | 0.64 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.64 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.64 |
| ▸ | THPO | P40225 | 1/20 | 0.64 |
| ▸ | BLM | P54132 | 1/20 | 0.64 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.64 |
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 | |
|---|---|---|---|---|
| SCHEMBL7717113 | 0.99 | CYSLTR1 (0.68) | CYSLTR1CYSLTR2KDM4EMEN1NPC1 | |
| SCHEMBL7454127 | 0.94 | CYSLTR1 (0.63) | CYSLTR1CYSLTR2KDM4EMEN1NPC1 | |
| SCHEMBL9604332 | 0.86 | CYSLTR1 (0.64) | CYSLTR1CYSLTR2KDM4EMEN1NPC1 | |
| SCHEMBL7008427 | 0.85 | GPBAR1 (0.64) | CYSLTR1CYSLTR2MEN1KMT2AGPBAR1 | |
| SCHEMBL8180018 | 0.84 | CYSLTR2 (0.67) | CYSLTR1CYSLTR2 | |
| SCHEMBL10484526 | 0.83 | CYSLTR1 (0.81) | CYSLTR1CYSLTR2GPBAR1ALOX5 | |
| SCHEMBL7460333 | 0.83 | CYSLTR1 (0.66) | CYSLTR1CYSLTR2KDM4EMEN1NPC1 | |
| SCHEMBL14021617 | 0.81 | CYSLTR1 (0.70) | CYSLTR1CYSLTR2 | |
| SCHEMBL8180186 | 0.80 | CYSLTR2 (1.00) | CYSLTR1CYSLTR2 | |
| SCHEMBL9215770 | 0.80 | CYSLTR1 (0.64) | CYSLTR1CYSLTR2KDM4EMEN1NPC1 |
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-5157039-A | Lipoxygenase inhibitors | LEO PHARMACEUTICAL PRODUCTS LTD. (DK) | 1992-10-20 | — | — | US | disclosed |
| US-5109009-A | QUINOLINE AND PYRIDINE COMPOUNDS AND INHIBITION OF 5-LIPOXYGENASES THEREWITH | LEO PHARMACEUTICAL PRODUCTS LTD. (DK) | 1992-04-28 | — | — | US | disclosed |