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 | |
|---|---|---|---|---|
| ▸ | SIGMAR1 known ✓ | Q99720 | 2/20 | 0.48 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.44 |
| ▸ | PPARD known ✓ | Q03181 | 3/20 | 0.43 |
| ▸ | THRA known ✓ | P10827 | 1/20 | 0.43 |
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.43 |
| ▸ | MLYCD | O95822 | 1/20 | 0.50 |
| ▸ | TMEM97 | Q5BJF2 | 2/20 | 0.48 |
| ▸ | LSS | P48449 | 1/20 | 0.46 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.46 |
| ▸ | NAAA | Q02083 | 2/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.44 |
| ▸ | MAPT | P10636 | 1/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.44 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.44 |
| ▸ | PPARG | P37231 | 5/20 | 0.43 |
| ▸ | PPARA | Q07869 | 4/20 | 0.43 |
| ▸ | CA2 | P00918 | 1/20 | 0.42 |
| ▸ | NAMPT | P43490 | 1/20 | 0.41 |
| ▸ | HTT | P42858 | 1/20 | 0.41 |
| ▸ | NPC1 | O15118 | 1/20 | 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 SCHEMBL27619617 | 0.82 | TMEM97 (0.51) | MLYCDTMEM97SIGMAR1LSSL3MBTL1 | |
| SCHEMBL1852119 | 0.82 | MLYCD (0.52) | MLYCDTMEM97SIGMAR1LSSL3MBTL1 | |
| SCHEMBL6719838 | 0.80 | MLYCD (0.52) | MLYCDTMEM97SIGMAR1LSSL3MBTL1 | |
| SCHEMBL6718419 | 0.80 | MLYCD (0.60) | MLYCDTMEM97SIGMAR1LSSL3MBTL1 | |
| SCHEMBL28929298 | 0.79 | MLYCD (0.76) | MLYCDTMEM97SIGMAR1L3MBTL1NAAA | |
| SCHEMBL5045619 | 0.79 | MLYCD (0.53) | MLYCDTMEM97SIGMAR1LSSL3MBTL1 | |
| SCHEMBL13577932 | 0.78 | MLYCD (0.73) | MLYCDTMEM97SIGMAR1L3MBTL1NAAA | |
| SCHEMBL6717461 | 0.77 | MLYCD (0.56) | MLYCDTMEM97SIGMAR1LSSL3MBTL1 | |
| SCHEMBL1852987 | 0.77 | TMEM97 (0.56) | MLYCDTMEM97SIGMAR1LSSL3MBTL1 | |
| SCHEMBL1853427 | 0.77 | TMEM97 (0.56) | MLYCDTMEM97SIGMAR1LSSL3MBTL1 |
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 |
|---|---|---|---|---|---|---|---|
| CN-100410236-C | Substituted methylene amide derivatives as protein tyrosine phosphatase modulators | APPLIED RESEARCH SYSTEMS (CH) | 2008-08-13 | — | — | CN | disclosed |
| CN-1633410-A | Substituted methylene amide derivatives as protein tyrosine phosphatase modulators | APPLIED RESEARCH SYSTEMS (AN) | 2005-06-29 | — | — | CN | disclosed |