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 | |
|---|---|---|---|---|
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.37 |
| ▸ | PKLR known ✓ | P30613 | 1/20 | 0.36 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.33 |
| ▸ | ESR1 known ✓ | P03372 | 3/20 | 0.32 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.32 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.36 |
| ▸ | P2RY2 | P41231 | 1/20 | 0.36 |
| ▸ | P2RY1 | P47900 | 1/20 | 0.36 |
| ▸ | P2RY4 | P51582 | 1/20 | 0.36 |
| ▸ | P2RY6 | Q15077 | 1/20 | 0.36 |
| ▸ | P2RY12 | Q9H244 | 1/20 | 0.36 |
| ▸ | LMNA | P02545 | 1/20 | 0.35 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.33 |
| ▸ | DUSP5 | Q16690 | 2/20 | 0.33 |
| ▸ | GAA | P10253 | 2/20 | 0.33 |
| ▸ | PTPN1 | P18031 | 2/20 | 0.33 |
| ▸ | BRD4 | O60885 | 1/20 | 0.33 |
| ▸ | TP53 | P04637 | 1/20 | 0.33 |
| ▸ | CREBBP | Q92793 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL11282116 | 0.95 | PTGS1 (0.38) | PTGS1L3MBTL1PKLRP2RY2P2RY1 | |
| Water SCHEMBL11271972 | 0.82 | BRD4 (0.41) | LMNAALDH1A1GAABRD4TP53 | |
| Water SCHEMBL11268513 | 0.82 | BRD4 (0.41) | LMNAALDH1A1GAABRD4TP53 | |
| Water SCHEMBL11300319 | 0.82 | BRD4 (0.41) | LMNAALDH1A1GAABRD4TP53 | |
| SCHEMBL11265315 | 0.80 | BRD4 (0.42) | LMNAALDH1A1GAABRD4TP53 | |
| SCHEMBL11761555 | 0.76 | ALDH1A1 (0.43) | PTGS1L3MBTL1PKLRP2RY2P2RY1 | |
| Water SCHEMBL11268487 | 0.76 | BRD4 (0.40) | LMNAALDH1A1BRD4TP53CREBBP | |
| SCHEMBL11383390 | 0.73 | BRD4 (0.40) | LMNAALDH1A1BRD4TP53CREBBP | |
| SCHEMBL11304268 | 0.72 | BRD4 (0.37) | LMNABRD4TP53CREBBPACHE | |
| Piperazine SCHEMBL11266069 | 0.72 | BRD4 (0.37) | LMNAALDH1A1BRD4TP53CREBBP |
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 |
|---|---|---|---|---|---|---|---|
| EP-0029990-B1 | BIPHENYLMETHANE DERIVATIVE, METHODS FOR ITS PRODUCTION AND PHARMACEUTICAL COMPOSITIONS CONTAINING IT | Byk Gulden Lomberg Chemische Fabrik GmbH (DE) | 1982-09-08 | — | — | EP | disclosed |
| EP-0029990-A1 | Biphenylmethane derivative, methods for its production and pharmaceutical compositions containing it | Byk Gulden Lomberg Chemische Fabrik GmbH (DE) | 1981-06-10 | — | — | EP | disclosed |