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.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.47 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.42 |
| ▸ | TSHR | P16473 | 4/20 | 0.50 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.46 |
| ▸ | ADH1B | P00325 | 1/20 | 0.46 |
| ▸ | ADH1C | P00326 | 1/20 | 0.46 |
| ▸ | ADH1A | P07327 | 1/20 | 0.46 |
| ▸ | ADH4 | P08319 | 1/20 | 0.46 |
| ▸ | ADH7 | P40394 | 1/20 | 0.46 |
| ▸ | CES2 | O00748 | 4/20 | 0.45 |
| ▸ | CES1 | P23141 | 4/20 | 0.45 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.44 |
| ▸ | FAAH | O00519 | 2/20 | 0.43 |
| ▸ | TRPV1 | Q8NER1 | 1/20 | 0.43 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.43 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.42 |
| ▸ | LMNA | P02545 | 2/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.42 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| Hexane SCHEMBL2439199 | 0.96 | — | — | |
| Hexane SCHEMBL30665128 | 0.96 | TSHR (0.53) | TSHRTHRBEPHX1ADH1BADH1C | |
| Heptane SCHEMBL9572062 | 0.93 | TSHR (0.58) | TSHRTHRBEPHX1ADH1BADH1C | |
| Dodecane SCHEMBL28752290 | 0.93 | TSHR (0.58) | TSHRTHRBEPHX1ADH1BADH1C | |
| Hexane SCHEMBL27928588 | 0.93 | TSHR (0.50) | TSHRTHRBEPHX1ADH1BADH1C | |
| Formic Acid SCHEMBL28813257 | 0.93 | TSHR (0.58) | TSHRTHRBEPHX1ADH1BADH1C | |
| Decane SCHEMBL30414302 | 0.93 | TSHR (0.58) | TSHRTHRBEPHX1ADH1BADH1C | |
| Tridecane SCHEMBL28326257 | 0.93 | TSHR (0.58) | TSHRTHRBEPHX1ADH1BADH1C | |
| Octane SCHEMBL2485910 | 0.93 | TSHR (0.58) | TSHRTHRBEPHX1ADH1BADH1C | |
| Octane SCHEMBL27841063 | 0.93 | TSHR (0.58) | TSHRTHRBEPHX1ADH1BADH1C |
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 |
|---|---|---|---|---|---|---|---|
| CN-102492743-B | Method for preparing medium-chain triglyceride from ionic liquid | UNIV ZHEJIANG TECHNOLOGY | 2013-11-13 | — | — | CN | disclosed |
| CN-102492743-A | Method for preparing medium-chain triglyceride from ionic liquid | UNIV ZHEJIANG TECHNOLOGY | 2012-06-13 | — | — | CN | disclosed |
| US-8034389-B2 | Cranberry seed oil extract and compositions containing components thereof | OCEAN SPRAY CRANBERRIES, INC. (US) | 2011-10-11 | — | — | US | disclosed |
| US-20100068313-A1 | Cranberry seed oil extract and compositions containing components thereof | OCEAN SPRAY CRANBERRIES, INC. | 2010-03-18 | — | — | US | disclosed |
| US-7517540-B2 | Cranberry seed oil extract and compositions containing components thereof | OCEAN SPRAY CRANBERRIES, INC. (US) | 2009-04-14 | — | — | US | disclosed |
| US-20040258734-A1 | Cranberry seed oil extract and compositions containing components thereof | OCEAN SPRAY CRANBERRIES, INC. | 2004-12-23 | — | — | US | disclosed |
| US-6641847-B1 | Solvent extraction; anticarcinogenic, anticoagulant, anticholesterol, and antiinflammatory agents; atherosclerosis, oxidation resistance | OCEAN SPRAY CRANBERRIES, INC. | 2003-11-04 | — | — | US | disclosed |
| CN-1100882-C | Process for interesterification of phospholipids | NESTLE SA (CH) | 2003-02-05 | — | — | CN | disclosed |
| CN-1141343-A | Process for interesterification of phospholipids | NESTLE SA (CH) | 1997-01-29 | — | — | CN | disclosed |