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 | 7/20 | 0.52 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.52 |
| ▸ | PARP1 known ✓ | P09874 | 1/20 | 0.49 |
| ▸ | PARP2 known ✓ | Q9UGN5 | 1/20 | 0.49 |
| ▸ | ESR2 known ✓ | Q92731 | 1/20 | 0.46 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.41 |
| ▸ | FLT3 known ✓ | P36888 | 1/20 | 0.40 |
| ▸ | PARP3 | Q9Y6F1 | 1/20 | 0.49 |
| ▸ | CA12 | O43570 | 1/20 | 0.43 |
| ▸ | CA9 | Q16790 | 1/20 | 0.43 |
| ▸ | MAPT | P10636 | 2/20 | 0.42 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.42 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.42 |
| ▸ | NPC1 | O15118 | 1/20 | 0.41 |
| ▸ | LMNA | P02545 | 1/20 | 0.41 |
| ▸ | RAB9A | P51151 | 1/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | CNR1 | P21554 | 1/20 | 0.40 |
| ▸ | GPR35 | Q9HC97 | 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 | |
|---|---|---|---|---|
| SCHEMBL1712561 | 0.98 | ADORA3 (0.54) | ADORA3ADORA2APARP1PARP2PARP3 | |
| SCHEMBL7848179 | 0.89 | ESR2 (0.55) | ADORA3ADORA2APARP1PARP2PARP3 | |
| SCHEMBL2979520 | 0.83 | ESR2 (0.62) | ADORA3ADORA2APARP1PARP2PARP3 | |
| SCHEMBL14005778 | 0.80 | ADORA3 (0.54) | ADORA3ADORA2AESR2CA12CA9 | |
| SCHEMBL28540825 | 0.80 | ESR2 (0.47) | ADORA3ADORA2APARP1PARP2PARP3 | |
| SCHEMBL28544979 | 0.80 | ESR2 (0.51) | ADORA3ADORA2APARP1PARP2PARP3 | |
| SCHEMBL2264916 | 0.80 | ESR2 (0.47) | ADORA3ADORA2AESR2CA12CA9 | |
| SCHEMBL14036890 | 0.80 | ESR2 (0.47) | ADORA3ADORA2AESR2CA12CA9 | |
| SCHEMBL1872721 | 0.80 | ESR2 (0.65) | ADORA3ADORA2APARP1PARP2PARP3 | |
| SCHEMBL3853197 | 0.80 | ESR2 (0.47) | ADORA3ADORA2APARP1PARP2PARP3 |
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-1986643-A1 | TREATMENT OF DUCHENNE MUSCULAR DYSTROPHY | Summit Corporation Plc (GB) | 2008-11-05 | — | — | EP | disclosed |
| WO-2007091107-A1 | TREATMENT OF DUCHENNE MUSCULAR DYSTROPHY | SUMMIT CORPORATION PLC (GB) | 2007-08-16 | — | — | WO | disclosed |