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 | |
|---|---|---|---|---|
| ▸ | PTGS1 known ✓ | P23219 | 2/20 | 0.73 |
| ▸ | EGFR known ✓ | P00533 | 1/20 | 0.73 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.73 |
| ▸ | HTR2A known ✓ | P28223 | 1/20 | 0.73 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.73 |
| ▸ | GRIA2 known ✓ | P42262 | 1/20 | 0.55 |
| ▸ | THRB known ✓ | P10828 | 5/20 | 0.49 |
| ▸ | MEN1 known ✓ | O00255 | 3/20 | 0.49 |
| ▸ | THRA known ✓ | P10827 | 3/20 | 0.48 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.47 |
| ▸ | GHSR known ✓ | Q92847 | 1/20 | 0.47 |
| ▸ | SLC7A5 | Q01650 | 5/20 | 0.73 |
| ▸ | USP2 | O75604 | 3/20 | 0.73 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.73 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.73 |
| ▸ | RECQL | P46063 | 2/20 | 0.73 |
| ▸ | HIF1A | Q16665 | 2/20 | 0.73 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.73 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.73 |
| ▸ | LCK | P06239 | 1/20 | 0.73 |
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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL5108518 | 0.98 | SLC7A5 (0.71) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| SCHEMBL180010 | 0.98 | SLC7A5 (0.75) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| SCHEMBL180009 | 0.98 | SLC7A5 (0.75) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| SCHEMBL29405664 | 0.98 | SLC7A5 (0.75) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| SCHEMBL29622702 | 0.98 | SLC7A5 (0.75) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| SCHEMBL16826246 | 0.98 | SLC7A5 (0.75) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| Water SCHEMBL16816917 | 0.97 | SLC7A5 (0.69) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| Hydrochloric Acid SCHEMBL7872034 | 0.97 | SLC7A5 (0.73) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| Hydrochloric Acid SCHEMBL304140 | 0.97 | SLC7A5 (0.73) | SLC7A5USP2PTGS1KDM4EALOX15 | |
| Tyrosine SCHEMBL18301523 | 0.92 | SLC7A5 (0.73) | SLC7A5USP2PTGS1KDM4EALOX15 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1015479-A4 | COMBINATORIAL LIBRARIES OF PEPTIDOMIMETIC MACROCYCLES AND PROCESSES THEREFOR | LILLY CO ELI (US) | 2002-07-24 | — | — | EP | disclosed |
| EP-1015479-A1 | COMBINATORIAL LIBRARIES OF PEPTIDOMIMETIC MACROCYCLES AND PROCESSES THEREFOR | ELI LILLY AND COMPANY (US) | 2000-07-05 | — | — | EP | disclosed |
| WO-1998046631-A1 | COMBINATORIAL LIBRARIES OF PEPTIDOMIMETIC MACROCYCLES AND PROCESSES THEREFOR | ELI LILLY AND COMPANY (US) | 1998-10-22 | — | — | WO | disclosed |