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 | |
|---|---|---|---|---|
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.42 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.33 |
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.33 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.33 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.52 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.52 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.52 |
| ▸ | PAOX | Q6QHF9 | 3/20 | 0.43 |
| ▸ | TSHR | P16473 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | LOX | P28300 | 1/20 | 0.38 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.35 |
| ▸ | F13A1 | P00488 | 1/20 | 0.34 |
| ▸ | MTNR1A | P48039 | 4/20 | 0.33 |
| ▸ | MTNR1B | P49286 | 4/20 | 0.33 |
| ▸ | LMNA | P02545 | 1/20 | 0.33 |
| ▸ | SLC6A6 | P31641 | 1/20 | 0.33 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.33 |
| ▸ | BLM | P54132 | 1/20 | 0.33 |
| ▸ | TXNRD1 | Q16881 | 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 | |
|---|---|---|---|---|
| Water SCHEMBL926831 | 0.98 | KDM4E (0.54) | KDM4EMAPK1HIF1APAOXTSHR | |
| Water SCHEMBL31512216 | 0.95 | KDM4E (0.52) | KDM4EMAPK1HIF1APAOXTSHR | |
| Water SCHEMBL31512214 | 0.95 | KDM4E (0.52) | KDM4EMAPK1HIF1APAOXTSHR | |
| SCHEMBL468761 | 0.95 | KDM4E (0.56) | KDM4EMAPK1HIF1APAOXTSHR | |
| Magnesium SCHEMBL31484747 | 0.93 | KDM4E (0.54) | KDM4EMAPK1HIF1APAOXTSHR | |
| SCHEMBL28485860 | 0.93 | KDM4E (0.54) | KDM4EMAPK1HIF1APAOXTSHR | |
| Calcium SCHEMBL2590651 | 0.93 | KDM4E (0.54) | KDM4EMAPK1HIF1APAOXTSHR | |
| SCHEMBL2780184 | 0.93 | KDM4E (0.54) | KDM4EMAPK1HIF1APAOXTSHR | |
| SCHEMBL17754088 | 0.82 | KDM4E (0.65) | KDM4EMAPK1HIF1APAOXTSHR | |
| Acamprosate SCHEMBL41983 | 0.82 | KDM4E (0.65) | KDM4EMAPK1HIF1APAOXTSHR |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20150352072-A1 | ZINC N-ACETYL TAURINATE FOR THE TREATMENT OF PROSTATE CANCER | TRI INOV (FR) | 2015-12-10 | — | — | US | disclosed |
| US-9029419-B2 | Use of zinc N-acetyltaurinate | TRI-INOV (FR) | 2015-05-12 | — | — | US | disclosed |
| US-20140051754-A1 | ZINC N-ACETYL TAURINATE FOR THE TREATMENT OF PROSTATE CANCER | TRI-INOV (FR) | 2014-02-20 | — | — | US | disclosed |
| US-20110003891-A1 | NOVEL USE OF ZINC N-ACETYLTAURINATE | TRI-INOV (FR) | 2011-01-06 | — | — | US | disclosed |