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 | |
|---|---|---|---|---|
| ▸ | PARP1 known ✓ | P09874 | 1/20 | 0.52 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.39 |
| ▸ | TUBB4A known ✓ | P04350 | 1/20 | 0.39 |
| ▸ | TUBB known ✓ | P07437 | 1/20 | 0.39 |
| ▸ | TUBA3C known ✓ | P0DPH7 | 1/20 | 0.39 |
| ▸ | TUBA1B known ✓ | P68363 | 1/20 | 0.39 |
| ▸ | TUBA4A known ✓ | P68366 | 1/20 | 0.39 |
| ▸ | TUBB4B known ✓ | P68371 | 1/20 | 0.39 |
| ▸ | TUBB3 known ✓ | Q13509 | 1/20 | 0.39 |
| ▸ | TUBB2A known ✓ | Q13885 | 1/20 | 0.39 |
| ▸ | TUBB8 known ✓ | Q3ZCM7 | 1/20 | 0.39 |
| ▸ | TUBA3E known ✓ | Q6PEY2 | 1/20 | 0.39 |
| ▸ | TUBA1A known ✓ | Q71U36 | 1/20 | 0.39 |
| ▸ | TUBA1C known ✓ | Q9BQE3 | 1/20 | 0.39 |
| ▸ | TUBB6 known ✓ | Q9BUF5 | 1/20 | 0.39 |
| ▸ | TUBB2B known ✓ | Q9BVA1 | 1/20 | 0.39 |
| ▸ | TUBB1 known ✓ | Q9H4B7 | 1/20 | 0.39 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.34 |
| ▸ | PARP10 | Q53GL7 | 2/20 | 0.52 |
| ▸ | PARP11 | Q9NR21 | 2/20 | 0.52 |
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 | |
|---|---|---|---|---|
| SCHEMBL4140134 | 0.98 | PARP10 (0.53) | PARP10PARP11PDPK1PARP1HPGD | |
| SCHEMBL4140136 | 0.98 | PARP10 (0.53) | PARP10PARP11PDPK1PARP1HPGD | |
| SCHEMBL11742053 | 0.82 | PARP10 (0.57) | PARP10PARP11PDPK1PARP1HPGD | |
| SCHEMBL11742049 | 0.82 | PARP10 (0.57) | PARP10PARP11PDPK1PARP1HPGD | |
| SCHEMBL4127799 | 0.79 | CA12 (0.50) | PARP10PARP11PDPK1PARP1HPGD | |
| SCHEMBL13772944 | 0.74 | PARP10 (0.58) | PARP10PARP11PARP1 | |
| SCHEMBL4132299 | 0.74 | PARP10 (0.66) | PARP10PARP11PDPK1PARP1HPGD | |
| SCHEMBL4132296 | 0.74 | PARP10 (0.66) | PARP10PARP11PDPK1PARP1HPGD | |
| SCHEMBL21591655 | 0.72 | PARP1 (0.59) | PARP10PARP11PDPK1PARP1HPGD | |
| Water SCHEMBL28209131 | 0.70 | PARP10 (0.56) | PARP10PARP11PDPK1PARP1HPGD |
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-2252595-A1 | OXIM DERIVATIVES AS HSP90 INHIBITORS | Takeda Pharmaceutical Company Limited (JP) | 2010-11-24 | — | — | EP | disclosed |
| WO-2009097578-A1 | OXIM DERIVATIVES AS HSP90 INHIBITORS | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2009-08-06 | — | — | WO | disclosed |