Heptane

Heptane

SCHEMBL1007912

CC(C)C(C)C(=O)C(C)C(C)C.CCCCCCC

nearest known ligand 0.50

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 3/20 0.46
CES1 P23141 3/20 0.46
LMNA P02545 2/20 0.45
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
FAAH O00519 1/20 0.45
MAPK1 P28482 1/20 0.45
GPR84 Q9NQS5 7/20 0.44
PPARG P37231 6/20 0.44
PPARD Q03181 6/20 0.44
PPARA Q07869 6/20 0.44
HDAC11 Q96DB2 5/20 0.44
TSHR P16473 4/20 0.44
ALDH1A1 P00352 2/20 0.44
TLR2 O60603 2/20 0.44
TDP1 Q9NUW8 2/20 0.44
FABP4 P15090 2/20 0.44
PTPN1 P18031 2/20 0.44
SLC22A6 Q4U2R8 1/20 0.44
SLC22A8 Q8TCC7 1/20 0.44

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
Hexane SCHEMBL9857695 0.95 CA1 (0.43) CES2CES1LMNAMEN1KMT2A
Butyl Alcohol SCHEMBL11686833 0.85 ALDH1A1 (0.52) CES2CES1LMNAMEN1KMT2A
Butyl Alcohol SCHEMBL9545057 0.83 ALDH1A1 (0.50) CES2CES1LMNAMEN1KMT2A
Propanol SCHEMBL15333015 0.81 TSHR (0.32) CES2CES1TSHRALDH1A1TDP1
SCHEMBL24478517 0.78 CES2 (0.59) CES2CES1MEN1KMT2AFAAH
SCHEMBL8090670 0.78 CES2 (0.59) CES2CES1MEN1KMT2AFAAH
SCHEMBL4758346 0.78 CES2 (0.59) CES2CES1MEN1KMT2AFAAH
Octane SCHEMBL4906557 0.78 CES2 (0.50) CES2CES1LMNAMEN1KMT2A
Heptane SCHEMBL9063842 0.78 CES2 (0.50) CES2CES1LMNAMEN1KMT2A
Methyl Alcohol SCHEMBL8058445 0.76 TP53 (0.33)

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 14 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1853599-B1 NOVEL POLYMORPH OF MUTILIN GLAXO GROUP LTD (GB) 2013-06-05 EP disclosed
US-8334303-B2 Specifically mutilin 14-(exo-8-methyl-8-azabicyclo[3.2.1]oct-3-ylsulfanyl)-acetate (SB 268091); use as antibiotic; crystallization from isopropanol; improved bioavailability, and/or physical properties, for example solubility or flow properties GLAZO GROUP LIMITED (GB) 2012-12-18 US disclosed
US-8207191-B2 Process, salts, composition and use GLAXO GROUP LIMITED (GB) 2012-06-26 US disclosed
US-20110144151-A1 NOVEL PROCESS, SALTS, COMPOSITION AND USE GLAXO GROUP LIMITED 2011-06-16 US disclosed
US-7875630-B2 reacting exo-8-methyl-8-azabicyclo[3.2.1]octan-3-thiol with mutilin 14-methanesulfonyloxyacetate in the presence of a tetra-n-butylammonium hydrogensulfate phase transfer catalyst, 4-methyl-2-pentanone, and aqueous NaOH to form mutilin 14-(exo-8-methyl-8-azabicyclo[3.2. 1]oct-3-ylsulfanyl)-acetate GLAXO GROUP LIMITED 2011-01-25 US disclosed
EP-2181995-A2 Salts and crystalline form of mutilin 14-(exo-8-methyl-8-azabicyclo[3.2.1]oct-3-yl-sufanyl)-acetate Glaxo Group Limited (GB) 2010-05-05 EP disclosed
EP-1663220-B1 NOVEL PROCESS FOR THE PREPARATION OF PLEUROMUTILIN DERIVATIVES GLAXO GROUP LTD (GB) 2009-12-02 EP disclosed
US-20080161342-A1 Novel Polymorph of Mutilin GLAXO GROUP LIMITED (GB) 2008-07-03 US disclosed
EP-1853599-A1 NOVEL POLYMORPH OF MUTILIN GLAXO GROUP LIMITED (GB) 2007-11-14 EP disclosed
EP-1663220-A4 NOVEL PROCESS, SALTS, COMPOSITIONS AND USE GLAXO GROUP LTD (GB) 2007-04-18 EP disclosed
US-20060276503-A1 Novel process salts compositions and use GLAXO GROUP LIMITED 2006-12-07 US disclosed
WO-2006092334-A1 NOVEL POLYMORPH OF MUTILIN GLAXO GROUP LIMITED (GB) 2006-09-08 WO disclosed
EP-1663220-A1 NOVEL PROCESS, SALTS, COMPOSITIONS AND USE GLAXO GROUP LIMITED (GB) 2006-06-07 EP disclosed
WO-2005023257-A1 NOVEL PROCESS, SALTS, COMPOSITIONS AND USE GLAXO GROUP LIMITED (GB) 2005-03-17 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-20110144151-A1 NOVEL PROCESS, SALTS, COMPOSITION AND USE PLEC, MITF, MYOC CES2 4665/4885CES1 4247/4885LMNA 3459/4885
US-20080161342-A1 Novel Polymorph of Mutilin AMPD1, MSH2, MDN1 CES2 4838/4885CES1 4520/4885LMNA 3721/4885
US-20060276503-A1 Novel process salts compositions and use MYOC, MITF, MDN1 CES2 4667/4885CES1 4446/4885LMNA 3623/4885

“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.