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.
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 | |
|---|---|---|---|---|
| SCHEMBL277576 | 0.93 | — | — | |
| Hydrochloric Acid SCHEMBL9876855 | 0.86 | — | — | |
| Iodide SCHEMBL29028619 | 0.86 | — | — | |
| Bromide SCHEMBL22326332 | 0.86 | — | — | |
| SCHEMBL29412471 | 0.77 | — | — | |
| SCHEMBL11440306 | 0.77 | — | — | |
| SCHEMBL10398435 | 0.71 | — | — | |
| Carbon Tetrachloride SCHEMBL1811584 | 0.68 | TSHR (0.80) | — | |
| Carbon Tetrachloride SCHEMBL5168674 | 0.68 | — | — | |
| SCHEMBL1569376 | 0.67 | — | — |
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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8323621-B2 | site-directed delivery of contrast agent; brain or breast cancer; 1,4,7,10 tetraazacyclododecane having variable chelating ions, phosphoester chains, and light harvesting moieties for changing imaging methods; conjugated to high affinity PBR ligand PK11195; bound to a PVA or a PEG delivery vehicle | VANDERBILT UNIVERSITY (US) | 2012-12-04 | — | — | US | disclosed |
| EP-1793812-A4 | ANTIBIOTIC COMPOUND | MERCK & CO INC (US) | 2009-08-26 | — | — | EP | disclosed |
| US-20080241873-A1 | MULTI-USE MULTIMODAL IMAGING CHELATES | BORNHOP DARRYL J | 2008-10-02 | — | — | US | disclosed |
| US-20080241074-A1 | MULTI-USE MULTIMODAL IMAGING CHELATES | VANDERBILT UNIVERSITY | 2008-10-02 | — | — | US | disclosed |
| CN-101198318-A | Antibiotique composition | MERCK & CO INC (US) | 2008-06-11 | — | — | CN | disclosed |
| US-20080096856-A1 | Antibiotic Compound | MERCK & CO., LTD. (US) | 2008-04-24 | — | — | US | disclosed |
| US-7338651-B2 | Multi-use multimodal imaging chelates | TEXAS TECH UNIVERSITY SYSTEM (US) | 2008-03-04 | — | — | US | disclosed |
| EP-1793812-A2 | ANTIBIOTIC COMPOUND | Merck & Co., Inc. (US) | 2007-06-13 | — | — | EP | disclosed |
| WO-2006086012-A2 | ANTIBIOTIC COMPOUND | MERCK & CO., INC. (US) | 2006-08-17 | — | — | WO | disclosed |
| EP-1429783-A4 | MULTI-USE MULTIMODAL IMAGING CHELATES | UNIV TEXAS TECH (US) | 2006-08-09 | — | — | EP | disclosed |
| US-20030129579-A1 | Formed from 1,4,7,10 tetraazacyclododecane having varying chelating ions, phosphoester chains, and light harvesting moieties. | VANDERBILT UNIVERSITY | 2003-07-10 | — | — | US | disclosed |
| WO-2003020701-A2 | MULTI-USE MULTIMODAL IMAGING CHELATES | TEXAS TECH UNIVERSITY (US) | 2003-03-13 | — | — | WO | disclosed |
| CN-1069624-C | Production of derivatives of 4a, 5, 9, 10, 11, 12, -bexahydro-6H-benzofuro [3a, 3, 2, -ef] [2] benzazepine | SANOCHEMIA LTD (AT) | 2001-08-15 | — | — | CN | disclosed |
| CN-1170395-A | Production of derivatives of 4a, 5, 9, 10, 11, 12, -bexahydro-6H-benzofuro [3a, 3, 2, -ef] [2] benzazepine | WALDHEIM PHARMAZEUTIKA GMBH (AT) | 1998-01-14 | — | — | CN | disclosed |
| US-RE34919-E | Useful monomers for polypyrrole and polythiophene polymers with requiered conductivity | MILES INC. (US) | 1995-04-25 | — | — | US | disclosed |
| US-5221675-A | Aza-spirocyclic compounds that enhance cholinergic neurotransmission | ABBOTT LABORATORIES (US) | 1993-06-22 | — | — | US | disclosed |
| US-5068355-A | Methyl 4-(2'-thienyl-5'-(2\"-pyrrolyl-3\"-(4-carbomethyloxy-1-ox ypropyl)-5\"-2\"'-thienyl)))-4-oxobutyrates | MILES INC. (US) | 1991-11-26 | — | — | US | disclosed |
| US-5021586-A | Dithiophenylpyrrole derivative monomers for preparing semi-conducting polymers | MILES, INC. (US) | 1991-06-04 | — | — | US | disclosed |
| EP-0389904-A2 | Semi-conducting oligomers and method relating thereto | Bayer Corporation (US) | 1990-10-03 | — | — | EP | disclosed |
| US-4011307-A | DETECTION AND LOCALIZATION OF TUMORS | THE UNITED STATES OF AMERICA AS REPRESENTED BY THE UNITED STATES ENERGY RESEARCH AND DEVELOPMENT ADMINISTRATION (US) | 1977-03-08 | — | — | US | disclosed |