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 | |
|---|---|---|---|---|
| ▸ | PTGS2 known ✓ | P35354 | 9/20 | 0.72 |
| ▸ | PTGS1 known ✓ | P23219 | 9/20 | 0.60 |
| ▸ | CXCR1 known ✓ | P25024 | 4/20 | 0.60 |
| ▸ | CXCR2 known ✓ | P25025 | 4/20 | 0.60 |
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.55 |
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.55 |
| ▸ | ADRB3 known ✓ | P13945 | 1/20 | 0.55 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.55 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.50 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.50 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.50 |
| ▸ | HTR2C known ✓ | P28335 | 1/20 | 0.50 |
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.50 |
| ▸ | LMNA | P02545 | 5/20 | 0.60 |
| ▸ | SLC22A6 | Q4U2R8 | 3/20 | 0.60 |
| ▸ | MAPT | P10636 | 2/20 | 0.60 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.60 |
| ▸ | PMP22 | Q01453 | 2/20 | 0.60 |
| ▸ | CXCL8 | P10145 | 2/20 | 0.60 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.60 |
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 | |
|---|---|---|---|---|
| Benzene SCHEMBL27580508 | 1.00 | PTGS2 (0.72) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| Water SCHEMBL27372111 | 1.00 | PTGS2 (0.72) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| Benzene SCHEMBL28145708 | 0.97 | PTGS2 (0.75) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| SCHEMBL3418 | 0.97 | PTGS2 (0.75) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| SCHEMBL68873 | 0.97 | PTGS2 (0.75) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| SCHEMBL23581099 | 0.97 | PTGS2 (0.75) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| SCHEMBL10411845 | 0.97 | PTGS2 (0.75) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| Iodide SCHEMBL3868944 | 0.97 | PTGS2 (0.75) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| SCHEMBL66842 | 0.97 | PTGS2 (0.75) | PTGS2PTGS1LMNACXCR1CXCR2 | |
| SCHEMBL6534961 | 0.95 | PTGS2 (0.72) | PTGS2PTGS1LMNACXCR1CXCR2 |
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-1819688-A2 | CRYSTALLINE FORMS OF DOCETAXEL AND PROCESSES FOR THEIR PREPARATION | Sicor, Inc. (US) | 2007-08-22 | — | — | EP | disclosed |
| WO-2007044950-A2 | CRYSTALLINE FORMS OF DOCETAXEL AND PROCESSES FOR THEIR PREPARATION | SICOR, INC. (US) | 2007-04-19 | — | — | WO | disclosed |