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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.44 |
| ▸ | ACHE known ✓ | P22303 | 2/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.61 |
| ▸ | LMNA | P02545 | 3/20 | 0.61 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.61 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.46 |
| ▸ | TSHR | P16473 | 4/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.44 |
| ▸ | FAAH | O00519 | 1/20 | 0.43 |
| ▸ | CYP4F2 | P78329 | 2/20 | 0.40 |
| ▸ | CYP4A11 | Q02928 | 2/20 | 0.40 |
| ▸ | MAPT | P10636 | 1/20 | 0.40 |
| ▸ | ATM | Q13315 | 1/20 | 0.40 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.40 |
| ▸ | CES1 | P23141 | 1/20 | 0.38 |
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 SCHEMBL28261498 | 0.98 | ALDH1A1 (0.58) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Hexane SCHEMBL5393958 | 0.98 | ALDH1A1 (0.64) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Ethyl Acetate SCHEMBL2675053 | 0.98 | ALDH1A1 (0.64) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Heptane SCHEMBL10665572 | 0.96 | ALDH1A1 (0.56) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Hexane SCHEMBL28061489 | 0.96 | ALDH1A1 (0.61) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Heptane SCHEMBL10663246 | 0.96 | ALDH1A1 (0.61) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Ethyl Acetate SCHEMBL28371765 | 0.96 | ALDH1A1 (0.61) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Ethyl Acetate SCHEMBL27564232 | 0.96 | ALDH1A1 (0.61) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Ethyl Acetate SCHEMBL29257732 | 0.96 | ALDH1A1 (0.67) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR | |
| Ethyl Acetate SCHEMBL11027649 | 0.96 | ALDH1A1 (0.67) | ALDH1A1LMNAHSD17B10SMN1; SMN2TSHR |
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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-107446005-B | Novel preparation method of three glycoside chemical reference substances in Tibetan capillary artemisia medicinal material | 中国科学院西北高原生物研究所 | 2021-02-02 | — | — | CN | claimed |
| CN-106432385-B | A kind of Preparation method and use of high-purity Breviscapinun extract and preparation | 哈尔滨理工大学 | 2019-02-26 | — | — | CN | claimed |
| CN-107446005-A | The novel preparation method of three kinds of glycoside chemical reference substances in a kind of Swertia mussotii medicinal material | 中国科学院西北高原生物研究所 | 2017-12-08 | — | — | CN | claimed |
| CN-107260810-A | The Preparation method and use of high-purity clove leaf total iridoid glycoside extract and its preparation | 哈尔滨理工大学 | 2017-10-20 | — | — | CN | claimed |
| CN-106421077-A | New preparing method of high purity shiny-leaved yellowhorn total saponins extractive and application thereof | 哈尔滨理工大学 | 2017-02-22 | — | — | CN | claimed |
| CN-107446005-B | Novel preparation method of three glycoside chemical reference substances in Tibetan capillary artemisia medicinal material | 中国科学院西北高原生物研究所 | 2021-02-02 | — | — | CN | disclosed |
| CN-106432385-B | A kind of Preparation method and use of high-purity Breviscapinun extract and preparation | 哈尔滨理工大学 | 2019-02-26 | — | — | CN | disclosed |
| CN-107446005-A | The novel preparation method of three kinds of glycoside chemical reference substances in a kind of Swertia mussotii medicinal material | 中国科学院西北高原生物研究所 | 2017-12-08 | — | — | CN | disclosed |
| CN-107260810-A | The Preparation method and use of high-purity clove leaf total iridoid glycoside extract and its preparation | 哈尔滨理工大学 | 2017-10-20 | — | — | CN | disclosed |
| CN-106432385-A | Preparation method for high-purity breviscapine extract as well as preparations and application thereof | 哈尔滨理工大学 | 2017-02-22 | — | — | CN | disclosed |
| CN-101759674-A | Method for preparing high purity z-ligustilide and cnidilide A | NAT ENGINEERING AND RES CT FOR | 2010-06-30 | — | — | CN | disclosed |
| WO-2007038610-A2 | USE OF NATURAL PRODUCTS FOR TREATMENT OF NEUROLOGICAL DISORDERS | PRESIDENT & FELLOWS OF HARVARD COLLEGE (US) | 2007-04-05 | — | — | WO | disclosed |