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 | |
|---|---|---|---|---|
| ▸ | HDAC6 known ✓ | Q9UBN7 | 1/20 | 0.47 |
| ▸ | CACNA1G known ✓ | O43497 | 2/20 | 0.46 |
| ▸ | CACNA1H known ✓ | O95180 | 2/20 | 0.46 |
| ▸ | CACNA1I known ✓ | Q9P0X4 | 2/20 | 0.46 |
| ▸ | PDE4B known ✓ | Q07343 | 1/20 | 0.41 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.41 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.39 |
| ▸ | ELOVL1 | Q9BW60 | 1/20 | 0.47 |
| ▸ | ABCB11 | O95342 | 1/20 | 0.47 |
| ▸ | KLKB1 | P03952 | 1/20 | 0.43 |
| ▸ | CTSB | P07858 | 1/20 | 0.43 |
| ▸ | MAPT | P10636 | 5/20 | 0.42 |
| ▸ | TSHR | P16473 | 1/20 | 0.42 |
| ▸ | HTT | P42858 | 1/20 | 0.42 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.42 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.41 |
| ▸ | POLB | P06746 | 2/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | LMNA | P02545 | 2/20 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL10417188 | 1.00 | ELOVL1 (0.47) | ELOVL1ABCB11HDAC6CACNA1GCACNA1H | |
| SCHEMBL10417301 | 0.99 | ELOVL1 (0.48) | ELOVL1ABCB11HDAC6CACNA1GCACNA1H | |
| SCHEMBL10417211 | 0.87 | ELOVL1 (0.61) | ELOVL1ABCB11HDAC6CACNA1GCACNA1H | |
| SCHEMBL10418595 | 0.85 | MAPT (0.45) | ELOVL1ABCB11HDAC6CACNA1GCACNA1H | |
| SCHEMBL10417641 | 0.79 | ABCB11 (0.71) | ELOVL1ABCB11HDAC6MAPTTSHR | |
| SCHEMBL10418605 | 0.78 | ABCB11 (0.56) | ELOVL1ABCB11HDAC6CACNA1GCACNA1H | |
| SCHEMBL20250057 | 0.75 | ELOVL1 (0.82) | ELOVL1CACNA1GCACNA1HCACNA1IMAPT | |
| SCHEMBL10417218 | 0.74 | ABCB11 (0.77) | ABCB11HDAC6MAPTHTTL3MBTL1 | |
| SCHEMBL9209269 | 0.73 | MAPT (0.51) | ELOVL1ABCB11HDAC6CACNA1GCACNA1H | |
| SCHEMBL31587504 | 0.73 | ALDH1A1 (0.48) | ELOVL1HDAC6KLKB1CTSBMAPT |
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-0178035-B1 | ANTI-INFLAMMATORY 1,N-DIARYLPYRAZOL-3-AMINES, COMPOSITIONS CONTAINING THEM AND PROCESSES FOR THEIR PREPARATION | FISONS plc (GB) | 1990-01-03 | — | — | EP | disclosed |
| US-4810719-A | Anti-inflammator 1,n-diarylpyrazol-3-amines | FISONS PLC (GB) | 1989-03-07 | — | — | US | disclosed |
| EP-0178035-A1 | Anti-inflammatory 1,N-diarylpyrazol-3-amines, compositions containing them and processes for their preparation | FISONS plc (GB) | 1986-04-16 | — | — | EP | disclosed |