Heptane

Heptane

SCHEMBL4621147

CCCCCCC.CCOC(C)=O.ClC(Cl)Cl

nearest known ligand 0.61

Full drug profile on Sugi Atlas →

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.61
LMNA P02545 1/20 0.61
HSD17B10 Q99714 1/20 0.61
FAAH O00519 3/20 0.47
MEN1 O00255 1/20 0.43
MAPT P10636 1/20 0.43
KMT2A Q03164 1/20 0.43
ATM Q13315 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
TSHR P16473 3/20 0.42
NAAA Q02083 1/20 0.42
DGKA P23743 1/20 0.42
ZDHHC7 Q9NXF8 1/20 0.41
PRKCA P17252 2/20 0.41
CES2 O00748 1/20 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.

Compoundsimilaritytop predictedshared targets
Heptane SCHEMBL4126646 0.98 ALDH1A1 (0.58) ALDH1A1LMNAHSD17B10FAAHMEN1
Hexane SCHEMBL8542408 0.98 ALDH1A1 (0.64) ALDH1A1LMNAHSD17B10FAAHMEN1
Hexane SCHEMBL27474015 0.98 ALDH1A1 (0.64) ALDH1A1LMNAHSD17B10FAAHMEN1
Hexane SCHEMBL133237 0.98 ALDH1A1 (0.64) ALDH1A1LMNAHSD17B10FAAHMEN1
Hexane SCHEMBL2545621 0.96 ALDH1A1 (0.61) ALDH1A1LMNAHSD17B10FAAHMEN1
Hexane SCHEMBL27838107 0.96 ALDH1A1 (0.61) ALDH1A1LMNAHSD17B10FAAHMEN1
Hexane SCHEMBL6419639 0.94 ALDH1A1 (0.58) ALDH1A1LMNAHSD17B10FAAHMEN1
Hexane SCHEMBL28081841 0.94 ALDH1A1 (0.58) ALDH1A1LMNAHSD17B10FAAHMEN1
Ethyl Acetate SCHEMBL7604155 0.93 ALDH1A1 (0.64) ALDH1A1LMNAHSD17B10FAAHMEN1
Hexane SCHEMBL5790855 0.91 ALDH1A1 (0.61) ALDH1A1LMNAHSD17B10FAAHMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7465752-B2 Pentenoic acid derivatives, processes for the preparation thereof, pharmaceutical compositions comprising them, and therapeutic applications thereof MERCK PATENT GMBH (DE) 2008-12-16 US disclosed
EP-1896444-A2 IMPROVED PROCESSES FOR THE PREPARATION OF PROTECTED -(+)-CATECHIN AND (-)-EPICATECHIN NOMOMERS, FOR COUPLING THE PROTECTED MONOMERS WITH AN ACTIVATED, PROTECTED EPICATECHIN MONOMER, AND FOR THE PREPARATION OF EPICATECHIN-(4 , 8)-EPICATECHIN OR -CATECHIN DIMERS AND THEIR DIGALLATES MARS, INCORPORATED (US) 2008-03-12 EP disclosed
US-20080015253-A1 Pentenoic Acid Derivatives, Processes For The Preparation Thereof, Pharmaceutical Compositions Comprising Them, And Therapeutic Applications Thereof MERCK PATENT GMBH (DE) 2008-01-17 US disclosed
EP-1742903-B1 PENTENOIC ACID DERIVATIVES, PROCESSES FOR THE PREPARATION THEREOF, PHARMACEUTICAL COMPOSITIONS COMPRISING THEM, AND THERAPEUTIC APPLICATIONS THEREOF MERCK PATENT GMBH (DE) 2007-08-22 EP disclosed
EP-1742903-A1 PENTENOIC ACID DERIVATIVES, PROCESSES FOR THE PREPARATION THEREOF, PHARMACEUTICAL COMPOSITIONS COMPRISING THEM, AND THERAPEUTIC APPLICATIONS THEREOF MERCK PATENT GmbH (DE) 2007-01-17 EP disclosed
WO-2007005248-A2 IMPROVED PROCESSES FOR THE PREPARATION OF PROTECTED -(+)-CATECHIN AND (-)-EPICATECHIN NOMOMERS, FOR COUPLING THE PROTECTED MONOMERS WITH AN ACTIVATED, PROTECTED EPICATECHIN MONOMER, AND FOR THE PREPARATION OF EPICATECHIN-(4β, 8)-EPICATECHIN OR -CATECHIN DIMERS AND THEIR DIGALLATES MARS, INCORPORATED (US) 2007-01-11 WO disclosed
US-20070004796-A1 Processes for the preparation of protected-(+)-catechin and (-)-epicatechin monomers, for coupling the protected monomers with an activated, protected epicatechin monomer, and for the preparation of epicatechin-(4B,8)-epicatechin or -catechin dimers and their digallates MARS, INC. 2007-01-04 US disclosed
WO-2005105723-A1 PENTENOIC ACID DERIVATIVES, PROCESSES FOR THE PREPARATION THEREOF, PHARMACEUTICAL COMPOSITIONS COMPRISING THEM, AND THERAPEUTIC APPLICATIONS THEREOF MERCK PATENT GMBH (DE) 2005-11-10 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 (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-20080015253-A1 Pentenoic Acid Derivatives, Processes For The Preparation Thereof, Pharmaceutical Compositions Comprising Them, And Therapeutic Applications Thereof ALOX5, GPR119, ALOX15B ALDH1A1 647/4885LMNA 821/4885HSD17B10 166/4885

“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.