Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Hexane. 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 | |
|---|---|---|---|---|
| Hexane SCHEMBL28805550 | 1.00 | TSHR (0.70) | — | |
| Dodecane SCHEMBL27373533 | 0.95 | TSHR (0.80) | — | |
| Heptane SCHEMBL28241471 | 0.95 | TSHR (0.80) | — | |
| Heptane SCHEMBL5685769 | 0.95 | — | — | |
| Decane SCHEMBL8398490 | 0.95 | TSHR (0.80) | — | |
| Hexane SCHEMBL9496882 | 0.94 | TSHR (0.78) | — | |
| Hexane SCHEMBL1481628 | 0.94 | TSHR (0.78) | — | |
| Hexane SCHEMBL3951242 | 0.94 | TSHR (0.78) | — | |
| Hexane SCHEMBL6552991 | 0.94 | TSHR (0.78) | — | |
| Hexane SCHEMBL261427 | 0.94 | — | — |
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 41 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101372496-A | Corrosion inhibitor | EVONIK GOLDSCHMIDT GMBH (DE) | 2009-02-25 | — | — | CN | claimed |
| CN-110325531-A | Benzsulfamide and its purposes as therapeutic agent | 泽农医药公司 | 2019-10-11 | — | — | CN | disclosed |
| CN-104965041-B | A kind of high-efficiency liquid chromatography method for detecting of Parecoxib Sodium isomer | 成都克莱蒙医药科技有限公司 | 2016-06-29 | — | — | CN | disclosed |
| CN-104965041-A | High performance liquid chromatography detection method for parecoxib sodium isomer | CHENGDU CLIMB PHARMACEUTICAL TECHNOLOGY CO LTD | 2015-10-07 | — | — | CN | disclosed |
| CN-103344733-B | High performance liquid chromatographic separation detection method for bortezomib enantiomers | JIANGSU AOSAIKANG PHARMACEUTICAL CO.,LTD. (CN) | 2014-10-15 | — | — | CN | disclosed |
| CN-101195703-B | Coupling agent for flaw detection and preparation method thereof | ERZHONG GROUP DEYANG HEAVY EQUIPMENT CO LTD | 2012-05-30 | — | — | CN | disclosed |
| CN-101372496-A | Corrosion inhibitor | EVONIK GOLDSCHMIDT GMBH (DE) | 2009-02-25 | — | — | CN | disclosed |
| EP-1115693-B9 | SUBSTITUTED POLYCYCLIC ARYL AND HETEROARYL $i(TERTIARY)-HETEROALKYLAMINES USEFUL FOR INHIBITING CHOLESTERYL ESTER TRANSFER PROTEIN ACTIVITY | MONSANTO CO (US) | 2007-12-19 | — | — | EP | disclosed |
| EP-1115693-B1 | SUBSTITUTED POLYCYCLIC ARYL AND HETEROARYL $i(TERTIARY)-HETEROALKYLAMINES USEFUL FOR INHIBITING CHOLESTERYL ESTER TRANSFER PROTEIN ACTIVITY | MONSANTO CO (US) | 2007-05-02 | — | — | EP | disclosed |
| US-6765023-B2 | SUCH AS 3-((3-(3-TRIFLUOROMETHOXYPHENOXY)PHENYL)((3-(1,1,2,2-TETRAFLUOROETHOXY) -PHENYL)METHYL) AMINO)-1,1,1-TRIFLUORO-2-PROPANOL FOR TREATING CARDIOVASCULAR DISORDERS AND DYSLIPIDEMIA | PFIZER, INC. | 2004-07-20 | — | — | US | disclosed |
| US-6458852-B1 | A METHOD OF TREATING OR PREVENTING A CETP-MEDIATED DISORDER IN A SUBJECT BY ADMINISTERING A THERAPEUTICALLY EFFECTIVE AMOUNT OF A COMPOUND OR A PHARMACEUTICALLY ACCEPTABLE SALT THEREOF FOR CARDIOVASCULAR DISORDERS | G.D. SEARLE & CO. | 2002-10-01 | — | — | US | disclosed |
| US-6455519-B1 | TREATING ATHEROSCLEROSIS AND CARDIOVASCULAR DISORDERS | G.D. SEARLE & CO. | 2002-09-24 | — | — | US | disclosed |
| US-6451823-B1 | Use of substituted N-phenoxy-N-phenyl aminoalcohol compounds for inhibiting cholesteryl ester transfer protein activity | G.D. SEARLE & CO. | 2002-09-17 | — | — | US | disclosed |
| US-6448295-B1 | TREATING CARDIOVASCULAR DISEASE; ATHEROSCLEROSIS, DYSLIPIDEMA HYPERCHOLESTEROLAEMIA; DECREASING CONCENTRATIONS OF LOW DENSITY LIPOPROTEIN AND RAISING LEVEL OF HIGH DENSITY LIPOPROTEIN | G.D. SEARLE & CO. | 2002-09-10 | — | — | US | disclosed |
| US-20020120011-A1 | Substituted N, N-disubstituted diamino compounds useful for inhibiting cholesteryl ester transfer protein activity | SIKORSKI JAMES A (US) | 2002-08-29 | — | — | US | disclosed |
| US-6355635-B1 | IMIDAZOLEBENZENE, IMIDAZOLEPYRIDINE COMPOUNDS FOR TREATMENT OF OBESITY | PFIZER INC. | 2002-03-12 | — | — | US | disclosed |
| US-20010039277-A1 | Compounds for the treatment of obesity | ELLIOTT RICHARD L (US) | 2001-11-08 | — | — | US | disclosed |
| EP-1115693-A1 | SUBSTITUTED POLYCYCLIC ARYL AND HETEROARYL $i(TERTIARY)-HETEROALKYLAMINES USEFUL FOR INHIBITING CHOLESTERYL ESTER TRANSFER PROTEIN ACTIVITY | Monsanto Company (US) | 2001-07-18 | — | — | EP | disclosed |
| WO-2000066578-A1 | COMPOUNDS FOR THE TREATMENT OF OBESITY | PFIZER PRODUCTS INC. (US) | 2000-11-09 | — | — | WO | disclosed |
| WO-2000018721-A1 | SUBSTITUTED POLYCYCLIC ARYL AND HETEROARYL TERTIARY-HETEROALKYLAMINES USEFUL FOR INHIBITING CHOLESTERYL ESTER TRANSFER PROTEIN ACTIVITY | MONSANTO COMPANY (US) | 2000-04-06 | — | — | WO | disclosed |