Hexane

Hexane

SCHEMBL1554946

C.CC(C)(C)OC(C)(C)C.CCCCCC

nearest known ligand 0.44

Full drug profile on Sugi Atlas →

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 5/20 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
DNM1 Q05193 5/20 0.33
ALDH1A1 P00352 3/20 0.33
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
HSD17B10 Q99714 1/20 0.33
SMPD1 P17405 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 SCHEMBL3369680 0.97 TSHR (0.50) TSHRTHRBLMNASLC22A1DNM1
Hexane SCHEMBL7875362 0.97 TSHR (0.47) TSHRTHRBLMNASLC22A1SLC22A2
Heptane SCHEMBL7940831 0.93 TSHR (0.53) TSHRTHRBLMNASLC22A1DNM1
Undecane SCHEMBL28267168 0.93 TSHR (0.53) TSHRTHRBLMNASLC22A1DNM1
Octane SCHEMBL20299932 0.93 TSHR (0.53) TSHRTHRBLMNASLC22A1DNM1
Pentane SCHEMBL12271939 0.93 TSHR (0.47) TSHRTHRBLMNAALDH1A1
Dodecane SCHEMBL20299936 0.93 TSHR (0.53) TSHRTHRBLMNASLC22A1DNM1
Butane SCHEMBL3799640 0.82 TSHR (0.33) TSHRALDH1A1
Water SCHEMBL28300553 0.81 TSHR (0.57) TSHRTHRBALDH1A1
SCHEMBL20913050 0.79 TSHR (0.52) TSHRTHRBLMNASMN1; SMN2ALDH1A1

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 61 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8962606-B2 Substituted benzosulphonamides BAYER INTELLECTUAL PROPERTY GMBH (US) 2015-02-24 US disclosed
US-8399462-B2 4-[4-(4-benzyloxy-indol-1-yl)-pyrimidin-2-ylamino]-cyclohexanol; autoimmune, inflammatory, metabolic, neurological diseases as well as cancer and pain ROCHE PALO ALTO LLC (US) 2013-03-19 US disclosed
US-20120269804-A1 SUBSTITUTED BENZOSULPHONAMIDES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2012-10-25 US disclosed
US-20120269803-A1 SUBSTITUTED BENZOSULPHONAMIDES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2012-10-25 US disclosed
EP-2491016-A1 SUBSTITUTED BENZOSULPHONAMIDES Bayer Pharma Aktiengesellschaft (DE) 2012-08-29 EP disclosed
EP-2491015-A1 SUBSTITUTED BENZOSULPHONAMIDES Bayer Pharma Aktiengesellschaft (DE) 2012-08-29 EP disclosed
WO-2011047788-A1 SUBSTITUTED BENZOSULPHONAMIDES BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-04-28 WO disclosed
WO-2011047795-A1 SUBSTITUTED BENZOSULPHONAMIDES BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-04-28 WO disclosed
US-7846956-B2 Malononitrile compound as pesticides SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2010-12-07 US disclosed
EP-1411761-B1 METABOLITE TRANSPORTERS MONSANTO TECHNOLOGY LLC (US) 2010-01-20 EP disclosed
US-20020069426-A1 Methyl-D-erythritol phosphate pathway genes MONSANTO TECHNOLOGY, L.L.C. 2002-06-06 US disclosed
EP-1171122-A4 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO INC (US) 2002-05-29 EP disclosed
US-20020049257-A1 Antibacterial composition GIVAUDAN SA (CH) 2002-04-25 US disclosed
WO-2002012478-A2 METHYL-D-ERYTHRITOL PHOSPHATE PATHWAY GENES MONSANTO TECHNOLOGY, LLC (US) 2002-02-14 WO disclosed
EP-1171122-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Merck & Co., Inc. (US) 2002-01-16 EP disclosed
US-6200985-B1 ADMINISTERING TO PREVENT ORGAN OR TISSUE TRANSPLANT REJECTION NOVARTIS AG (CH) 2001-03-13 US disclosed
WO-2000059502-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO., INC. (US) 2000-10-12 WO disclosed
US-5985890-A Rapamycin derivatives NOVARTIS AG (CH) 1999-11-16 US disclosed
EP-0833828-A1 RAPAMYCIN DERIVATIVES Novartis AG (CH) 1998-04-08 EP disclosed
WO-1996041807-A1 RAPAMYCIN DERIVATIVES NOVARTIS AG (CH) 1996-12-27 WO 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 (3 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-20020049257-A1 Antibacterial composition LPO, C5, PYM1 TSHR 1456/4885THRB 984/4885LMNA 4487/4885
US-20120269803-A1 SUBSTITUTED BENZOSULPHONAMIDES VEGFA, CCND2, F12 TSHR 2654/4885THRB 3166/4885LMNA 2131/4885
US-20120269804-A1 SUBSTITUTED BENZOSULPHONAMIDES VEGFA, CCND2, F12 TSHR 2654/4885THRB 3166/4885LMNA 2131/4885

“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.