Hexane

Hexane

SCHEMBL287327

CC#N.CCCCCC.ClCCl

nearest known ligand 0.47

Full drug profile on Sugi Atlas →

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 7/20 0.47
ALDH1A1 P00352 3/20 0.47
TDP1 Q9NUW8 1/20 0.44
THRB P10828 1/20 0.44
LMNA P02545 3/20 0.38
SLC22A1 O15245 3/20 0.35
SLC22A2 O15244 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
PLA2G1B P04054 1/20 0.35
HSP90AA1 P07900 1/20 0.35
RAD52 P43351 1/20 0.35
ATG4B Q9Y4P1 1/20 0.35
DNM1 Q05193 4/20 0.33
HSD17B10 Q99714 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33

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.

Compoundsimilaritytop predictedshared targets
Heptane SCHEMBL906776 0.97 TSHR (0.53) TSHRALDH1A1TDP1THRBLMNA
Hexane SCHEMBL21963542 0.94 TSHR (0.43) TSHRALDH1A1TDP1THRBLMNA
Pentane SCHEMBL28235149 0.93 TSHR (0.47) TSHRALDH1A1TDP1THRBLMNA
Hexane SCHEMBL2220968 0.91 TSHR (0.41) TSHRALDH1A1TDP1THRBLMNA
Hexane SCHEMBL232226 0.89
Hexane SCHEMBL28068650 0.89 TSHR (0.54) TSHRALDH1A1THRBLMNASLC22A1
Hexane SCHEMBL21801281 0.89 TSHR (0.54) TSHRALDH1A1THRBLMNASLC22A1
Hexane SCHEMBL27934566 0.88 TSHR (0.65) TSHRALDH1A1TDP1THRBLMNA
Acetonitrile SCHEMBL27802466 0.88
Heptane SCHEMBL11839960 0.86 TSHR (0.61) TSHRALDH1A1THRBLMNASLC22A1

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-104062367-A Method for directly analyzing content of 1,5-naphthalene diisocyanate by normal-phase high performance liquid chromatography UNIV XIANGTAN 2014-09-24 CN claimed
CN-115598243-A Detection method of phenolic compounds in soil 河北省地质实验测试中心(CN) 2023-01-13 CN disclosed
US-9127098-B2 O-imino-iso-urea compounds and polymerizable compositions thereof BASF SE (DE) 2015-09-08 US disclosed
EP-2427428-B1 O-IMINO-ISO-UREA COMPOUNDS AND POLYMERIZABLE COMPOSITIONS THEREOF BASF SE (DE) 2015-08-19 EP disclosed
CN-102421749-B O-imino-iso-urea compounds and polymerizable compositions thereof BASF SE 2015-03-11 CN disclosed
CN-104062367-A Method for directly analyzing content of 1,5-naphthalene diisocyanate by normal-phase high performance liquid chromatography UNIV XIANGTAN 2014-09-24 CN disclosed
CN-104062367-A Method for directly analyzing content of 1,5-naphthalene diisocyanate by normal-phase high performance liquid chromatography UNIV XIANGTAN 2014-09-24 CN disclosed
CN-102603458-B Method for separating and preparing caryophyllene oxide, beta-farnesene and caryophyllene UNIV BEIJING CHEMICAL 2014-07-30 CN disclosed
US-20140113987-A1 O-IMINO-ISO-UREA COMPOUNDS AND POLYMERIZABLE COMPOSITIONS THEREOF BASF SE (DE) 2014-04-24 US disclosed
US-8664288-B2 O-imino-iso-urea compounds and polymerizable compositions thereof BASF SE (DE) 2014-03-04 US disclosed
EP-2427428-A1 O-IMINO-ISO-UREA COMPOUNDS AND POLYMERIZABLE COMPOSITIONS THEREOF BASF SE (DE) 2012-03-14 EP disclosed
WO-2010128062-A1 O-IMINO-ISO-UREA COMPOUNDS AND POLYMERIZABLE COMPOSITIONS THEREOF BASF SE (DE) 2010-11-11 WO disclosed
CN-101661022-A Method for separating and analyzing volatile and semi-volatile flavor components in tobacco by using liquid chromatography-gas chromatography/mass spectrometry technology ZHENGZHOU TOBACCO RES CNTC 2010-03-03 CN disclosed
US-5942509-A 2-(TRIAZINYLOXY(OR THIO)PHENYL)-SUBSTITUTED METHYL 3-METHOXY-2-PROPENOATE ZENECA LIMITED (GB) 1999-08-24 US disclosed
EP-0483985-B1 Fungicides ZENECA LTD (GB) 1997-12-10 EP disclosed
EP-0483985-A1 Fungicides ZENECA LIMITED (GB) 1992-05-06 EP disclosed
US-5070087-A Aryl(alkyland alkylene)-N-((phenoxy and phenylthio)alkyl) aminoheterocyclics as cardiovascular, anthihistaminic, antisecretory and antiallergy agents A. H. ROBINS COMPANY, INCORPORATED (US) 1991-12-03 US disclosed
US-4950674-A Arylalkylheterocyclic amines,N-substituted by aryloxyalkyl group in a method for allergy treatment A. H. ROBINS COMPANY, INCORPORATED (US) 1990-08-21 US disclosed
US-4810713-A Arylalkyl-heterocyclic amines, n-substituted by aryloxyalkyl groups used in a method for allergy treatment A. H. ROBINS COMPANY, INCORPORATED (US) 1989-03-07 US disclosed
EP-0235463-A2 N-substituted-arylalkyl and arylalkylene piperidines as cardiovascular antihistaminic and antisecretory agents A.H. ROBINS COMPANY, INCORPORATED (a Delaware corporation) (US) 1987-09-09 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20140113987-A1 O-IMINO-ISO-UREA COMPOUNDS AND POLYMERIZABLE COMPOSITIONS THEREOF CCNC, CPS1, ODC1 TSHR 2083/4885ALDH1A1 1257/4885TDP1 3639/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.