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 | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.49 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.41 |
| ▸ | TSHR | P16473 | 3/20 | 0.50 |
| ▸ | GPR35 | Q9HC97 | 2/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.50 |
| ▸ | TP53 | P04637 | 1/20 | 0.50 |
| ▸ | HPGD | P15428 | 1/20 | 0.50 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.50 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.50 |
| ▸ | CTSB | P07858 | 1/20 | 0.49 |
| ▸ | GAA | P10253 | 2/20 | 0.49 |
| ▸ | ERN1 | O75460 | 1/20 | 0.46 |
| ▸ | APP | P05067 | 1/20 | 0.46 |
| ▸ | NOX4 | Q9NPH5 | 1/20 | 0.45 |
| ▸ | NT5E | P21589 | 1/20 | 0.43 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.43 |
| ▸ | CA2 | P00918 | 1/20 | 0.42 |
| ▸ | CA5A | P35218 | 1/20 | 0.42 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL3009943 | 0.98 | TSHR (0.51) | TSHRGPR35ALDH1A1TP53HPGD | |
| SCHEMBL3034692 | 0.97 | TSHR (0.53) | TSHRGPR35ALDH1A1TP53HPGD | |
| Water SCHEMBL3012136 | 0.85 | GPR35 (0.51) | TSHRGPR35ALDH1A1TP53HPGD | |
| SCHEMBL3009938 | 0.83 | GPR35 (0.53) | TSHRGPR35ALDH1A1TP53HPGD | |
| SCHEMBL8012475 | 0.83 | GAA (0.56) | TSHRGPR35ALDH1A1TP53HPGD | |
| SCHEMBL7808995 | 0.82 | GPR35 (0.51) | TSHRGPR35ALDH1A1TP53HPGD | |
| SCHEMBL19742607 | 0.82 | GAA (0.54) | TSHRGPR35ALDH1A1TP53HPGD | |
| SCHEMBL29001927 | 0.81 | CYP1A2 (0.43) | TSHRGPR35ALDH1A1TP53HPGD | |
| SCHEMBL11308302 | 0.80 | GAA (0.51) | TSHRGPR35ALDH1A1GAATHRB | |
| SCHEMBL51277 | 0.79 | GPR35 (0.60) | TSHRGPR35ALDH1A1TP53HPGD |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2137204-A1 | USE OF SUBSTRATES AS PHARMACOLOGICAL CHAPERONES | Amicus Therapeutics, Inc. (US) | 2009-12-30 | — | — | EP | claimed |
| WO-2008128089-A1 | USE OF SUBSTRATES AS PHARMACOLOGICAL CHAPERONES | AMICUS THERAPEUTICS, INC. (US) | 2008-10-23 | — | — | WO | claimed |
| US-20100197018-A1 | USE OF SUBSTRATES AS PHARMACOLOGICAL CHAPERONES | AMICUS THERAPEUTICS, INC. (US) | 2010-08-05 | — | — | US | disclosed |
| EP-2137204-A1 | USE OF SUBSTRATES AS PHARMACOLOGICAL CHAPERONES | Amicus Therapeutics, Inc. (US) | 2009-12-30 | — | — | EP | disclosed |
| WO-2008128089-A1 | USE OF SUBSTRATES AS PHARMACOLOGICAL CHAPERONES | AMICUS THERAPEUTICS, INC. (US) | 2008-10-23 | — | — | WO | disclosed |