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 | |
|---|---|---|---|---|
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.47 |
| ▸ | DPP4 known ✓ | P27487 | 1/20 | 0.46 |
| ▸ | KDR known ✓ | P35968 | 1/20 | 0.41 |
| ▸ | ACVR1 known ✓ | Q04771 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.94 |
| ▸ | HSD17B10 | Q99714 | 3/20 | 0.94 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.63 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.48 |
| ▸ | HPGD | P15428 | 2/20 | 0.48 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.48 |
| ▸ | NPC1 | O15118 | 1/20 | 0.48 |
| ▸ | GAA | P10253 | 1/20 | 0.48 |
| ▸ | RAB9A | P51151 | 1/20 | 0.48 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.47 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.47 |
| ▸ | CASP1 | P29466 | 1/20 | 0.47 |
| ▸ | CASP7 | P55210 | 1/20 | 0.47 |
| ▸ | BCL2L1 | Q07817 | 1/20 | 0.46 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.46 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.46 |
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 SCHEMBL11160127 | 1.00 | ALDH1A1 (0.94) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| Water SCHEMBL27799723 | 0.97 | ALDH1A1 (0.90) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| SCHEMBL29407079 | 0.97 | ALDH1A1 (1.00) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| SCHEMBL27950997 | 0.97 | ALDH1A1 (1.00) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| Benzene SCHEMBL28328298 | 0.97 | ALDH1A1 (1.00) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| SCHEMBL25981 | 0.97 | ALDH1A1 (1.00) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| SCHEMBL28465796 | 0.97 | ALDH1A1 (1.00) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| Bromide SCHEMBL5256514 | 0.94 | ALDH1A1 (0.94) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| Biphenyl SCHEMBL10703079 | 0.94 | ALDH1A1 (0.94) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD | |
| SCHEMBL20819726 | 0.94 | ALDH1A1 (0.94) | ALDH1A1HSD17B10L3MBTL1SMN1; SMN2HPGD |
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-1791819-A1 | (HETERO)CYCLYL(THIO) CARBOXYLIC ACID ANILIDES FOR CONTROLLING PATHOGENIC FUNGI | BASF AKTIENGESELLSCHAFT (DE) | 2007-06-06 | — | — | EP | disclosed |
| WO-2006027193-A1 | (HETERO)CYCLYL(THIO) CARBOXYLIC ACID ANILIDES FOR CONTROLLING PATHOGENIC FUNGI | BASF AKTIENGESELLSCHAFT (DE) | 2006-03-16 | — | — | WO | disclosed |
| CN-1050935-A | The light reactive resin composition that can in semi-aqueous, develop | DU PONT (US) | 1991-04-24 | — | — | CN | disclosed |