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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.58 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.50 |
| ▸ | TSHR | P16473 | 4/20 | 0.58 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.53 |
| ▸ | LMNA | P02545 | 3/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.50 |
| ▸ | CES2 | O00748 | 4/20 | 0.44 |
| ▸ | CES1 | P23141 | 4/20 | 0.44 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.44 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.44 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.42 |
| ▸ | DNM1 | Q05193 | 3/20 | 0.41 |
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 SCHEMBL3996417 | 0.95 | — | — | |
| Hexane SCHEMBL7323707 | 0.95 | TSHR (0.64) | TSHRTHRBSMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL5487750 | 0.95 | TSHR (0.64) | TSHRTHRBSMN1; SMN2LMNAALDH1A1 | |
| Heptane SCHEMBL28385767 | 0.91 | TSHR (0.73) | TSHRTHRBSMN1; SMN2LMNAALDH1A1 | |
| Hexadecane SCHEMBL2184108 | 0.91 | TSHR (0.73) | TSHRTHRBSMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL120113 | 0.91 | — | — | |
| Hexane SCHEMBL1849323 | 0.91 | TSHR (0.70) | TSHRTHRBSMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL5180002 | 0.91 | — | — | |
| Hexane SCHEMBL19638866 | 0.91 | TSHR (0.70) | TSHRTHRBSMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL1856720 | 0.91 | TSHR (0.70) | TSHRTHRBSMN1; SMN2LMNAALDH1A1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2566596-A2 | FRACTIONATION OF CASHEW NUT SHELL LIQUID | Bangor University (GB) | 2013-03-13 | — | — | EP | disclosed |
| WO-2011138608-A2 | FRACTIONATION OF CASHEW NUT SHELL LIQUID | BANGOR UNIVERSITY (GB) | 2011-11-10 | — | — | WO | disclosed |