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 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALOX5 known ✓ | P09917 | 1/20 | 0.36 |
| ▸ | HDAC1 known ✓ | Q13547 | 1/20 | 0.36 |
| ▸ | HDAC2 known ✓ | Q92769 | 1/20 | 0.36 |
| ▸ | POLB | P06746 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
| ▸ | CTRB1 | P17538 | 4/20 | 0.39 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
| ▸ | RXFP1 | Q9HBX9 | 1/20 | 0.36 |
| ▸ | FAAH | O00519 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL8465635 | 0.99 | POLB (0.40) | POLBKMT2ACTRB1MAPTRXFP1 | |
| SCHEMBL7683311 | 0.87 | KCNH2 (0.49) | KMT2AMAPT | |
| SCHEMBL7684682 | 0.87 | KCNH2 (0.49) | KMT2AMAPT | |
| SCHEMBL7689149 | 0.87 | KCNH2 (0.49) | KMT2AMAPT | |
| SCHEMBL7682944 | 0.87 | KCNH2 (0.49) | KMT2AMAPT | |
| SCHEMBL7687799 | 0.87 | KCNH2 (0.49) | KMT2AMAPT | |
| SCHEMBL7689153 | 0.87 | KCNH2 (0.49) | KMT2AMAPT | |
| SCHEMBL7680381 | 0.83 | GRM5 (0.47) | CTRB1 | |
| SCHEMBL7678384 | 0.80 | GRM5 (0.51) | CTRB1 | |
| Water SCHEMBL7680601 | 0.79 | KCNH2 (0.41) | — |
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 16 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6500849-B1 | ADMINISTERING ANTIINFLAMMATORY, ANTIPROLIFERATIVE, NOOTROPIC OR ANTIGROWTH AGENTS, SUCH AS 6-(1-DODECYNYL)-2-PYRIDINE-CARBOXALDEHYDE AND ENANTIOMORPHS TO MAMMALS; ALZHEIMERS DISEASE | AVENTIS PHARMACEUTICALS INC. | 2002-12-31 | — | — | US | disclosed |
| US-5977147-A | ANTITUMOR | HOECHST MARION ROUSSEL (US) | 1999-11-02 | — | — | US | disclosed |
| US-5614631-A | ANTIINFLAMMATORY AGENTS, ANTIGROWTH AGENTS, NOOTROPIC AGENTS, BACTERICIDES, FUNGICIDES | HOECHST MARION ROUSSEL, INC. (US) | 1997-03-25 | — | — | US | disclosed |
| US-5597838-A | REDUCING INFLAMMATION AND CELL PROLIFERATION, RELIEVING MEMORY DYSFUNCTION, INHIBITING BACTERIAL AND FUNGAL GROWTH | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1997-01-28 | — | — | US | disclosed |
| US-5574164-A | 1-alkyl-,1-alkenyl-, and 1-alkynylaryl-2-amino-1,3-propanediols and related compounds | HOESCHT ROUSSEL PHARMACEUTICALS INC. (US) | 1996-11-12 | — | — | US | disclosed |
| US-5571923-A | 3-/1-DODECYL/-5-ISOXAZOLEMETHANOL INTERMEDIATE | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1996-11-05 | — | — | US | disclosed |
| US-5565584-A | CHEMICAL INTERMEDIATES | HOECHST-ROUSSEL PHARMACEUTICALS, INC. (US) | 1996-10-15 | — | — | US | disclosed |
| US-5550247-A | ANTIINFLAMMATORY AGENT, ANTITUMOR AGENT, COGNITION ACTIVATORS, BACTERICIDES, FUNGICIDES | HOECHST ROUSSEL PHARMACEUTICALS INC. (US) | 1996-08-27 | — | — | US | disclosed |
| US-5534640-A | REDUCING INFLAMMATION AND CELL PROLIFERATION, COGNITION ACTIVATORS, BACTERIOSTATS, FUNGISTATS | HOECHST ROUSSEL PHARMACEUTICALS INC. (US) | 1996-07-09 | — | — | US | disclosed |
| US-5534636-A | ANTIINFLAMMATORY AGENTS, ANTITUMOR AGENT, COGNITION ACTIVATORS,BACTERICIDES, AND FUNGICIDES | HOECHST ROUSSEL PHARMACEUTICALS INC. (US) | 1996-07-09 | — | — | US | disclosed |
| US-5519062-A | ANTIINFLAMMATORY | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1996-05-21 | — | — | US | disclosed |
| US-5488063-A | ANTIINFLAMMATORY, ANTICARACINOGENIC AGENTS; BACTERICIDES, FUNGICIDES | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1996-01-30 | — | — | US | disclosed |
| US-5488061-A | ANTIINFLAMMATORY, ANTICARACINOGENIC AGENTS; BACTERICIDES, FUNGICIDES | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1996-01-30 | — | — | US | disclosed |
| EP-0446798-B1 | 1-alkyl-, 1-alkenyl- and 1-alkynylaryl-2-amino-1, 3-propanediols and related compounds, a process and intermediates for their preparation and their use as medicaments | HOECHST ROUSSEL PHARMA (US) | 1994-11-23 | — | — | EP | disclosed |
| US-5360811-A | 1-alkyl-, 1-alkenyl-, and 1-alkynylaryl-2-amino-1,3-propanediols and related compounds as anti-inflammatory agents | HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) | 1994-11-01 | — | — | US | disclosed |
| EP-0446798-A1 | 1-alkyl-, 1-alkenyl- and 1-alkynylaryl-2-amino-1, 3-propanediols and related compounds, a process and intermediates for their preparation and their use as medicaments | HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) | 1991-09-18 | — | — | EP | disclosed |