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 | |
|---|---|---|---|---|
| ▸ | TACR1 known ✓ | P25103 | 2/20 | 0.40 |
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.40 |
| ▸ | ACE known ✓ | P12821 | 1/20 | 0.38 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.43 |
| ▸ | CTSL | P07711 | 1/20 | 0.43 |
| ▸ | CTSS | P25774 | 1/20 | 0.43 |
| ▸ | CTSK | P43235 | 1/20 | 0.43 |
| ▸ | LMNA | P02545 | 2/20 | 0.41 |
| ▸ | ITGB2 | P05107 | 1/20 | 0.41 |
| ▸ | ICAM1 | P05362 | 1/20 | 0.41 |
| ▸ | ITGAL | P20701 | 1/20 | 0.41 |
| ▸ | MAPT | P10636 | 4/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.40 |
| ▸ | CASP6 | P55212 | 1/20 | 0.40 |
| ▸ | EGLN1 | Q9GZT9 | 4/20 | 0.40 |
| ▸ | TP53 | P04637 | 1/20 | 0.40 |
| ▸ | SRC | P12931 | 1/20 | 0.39 |
| ▸ | SSTR3 | P32745 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL7685968 | 1.00 | TDP1 (0.43) | TDP1CTSLCTSSCTSKLMNA | |
| SCHEMBL7683250 | 0.83 | EGLN1 (0.43) | EGLN1 | |
| SCHEMBL7683243 | 0.83 | EGLN1 (0.43) | EGLN1 | |
| Water SCHEMBL7686404 | 0.82 | EGLN1 (0.46) | MAPTKMT2AEGLN1ALDH1A1 | |
| Water SCHEMBL7691484 | 0.82 | EGLN1 (0.46) | MEN1KMT2AEGLN1ALDH1A1 | |
| Water SCHEMBL7691480 | 0.82 | EGLN1 (0.46) | MEN1KMT2AEGLN1ALDH1A1 | |
| Water SCHEMBL7686406 | 0.82 | EGLN1 (0.46) | MAPTKMT2AEGLN1ALDH1A1 | |
| Water SCHEMBL7687055 | 0.81 | EGLN1 (0.44) | EGLN1 | |
| Water SCHEMBL7687052 | 0.81 | EGLN1 (0.44) | EGLN1 | |
| Methane SCHEMBL7690088 | 0.81 | EGLN1 (0.44) | EGLN1ALDH1A1 |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6252080-B1 | HERPES, CYTOMEGALO VIRUS | PHARMACIA & UPJOHN COMPANY | 2001-06-26 | — | — | US | claimed |
| EP-0927164-A1 | 8-HYDROXY-7-SUBSTITUTED QUINOLINES AS ANTI-VIRAL AGENTS | PHARMACIA & UPJOHN COMPANY (US) | 1999-07-07 | — | — | EP | claimed |
| WO-1998011073-A1 | 8-HYDROXY-7-SUBSTITUTED QUINOLINES AS ANTI-VIRAL AGENTS | PHARMACIA & UPJOHN COMPANY (US) | 1998-03-19 | — | — | WO | claimed |
| US-6500842-B1 | N-((4-CHLOROPHENYL)METHYL)-8-HYDROXY-7-QUINOLINECARBOXAMIDE ADMINISTERED AS VIRICIDES AGAINST HERPES VIRUS | PHARMACIA & UPJOHN COMPANY | 2002-12-31 | — | — | US | disclosed |
| US-6310211-B1 | ANTI-VIRAL ACTIVITY AGAINST HERPES VIRUS, CYTOMEGALOVIRUS. MANY OF THESE COMPOUNDS ARE ALSO ACTIVE AGAINST VARICELLA ZOSTER VIRUS, EPSTEIN-BARR VIRUS, HERPES SIMPLEX VIRUS AND HUMAN HERPES VIRUS TYPE 8 | PHARMACIA & UPJOHN COMPANY | 2001-10-30 | — | — | US | disclosed |
| US-6252080-B1 | HERPES, CYTOMEGALO VIRUS | PHARMACIA & UPJOHN COMPANY | 2001-06-26 | — | — | US | disclosed |
| US-6211376-B1 | HERPES VIRUS, CYTOMEGALO VIRUS, VARICELLA-ZOSTER VIRUS,EPSTEIN-BARR VIRUS | PHARMACIA & UPJOHN COMPANY | 2001-04-03 | — | — | US | disclosed |
| EP-0927164-A1 | 8-HYDROXY-7-SUBSTITUTED QUINOLINES AS ANTI-VIRAL AGENTS | PHARMACIA & UPJOHN COMPANY (US) | 1999-07-07 | — | — | EP | disclosed |
| WO-1998011073-A1 | 8-HYDROXY-7-SUBSTITUTED QUINOLINES AS ANTI-VIRAL AGENTS | PHARMACIA & UPJOHN COMPANY (US) | 1998-03-19 | — | — | WO | disclosed |