Heptane

Heptane

SCHEMBL8015446

C=C(CCC)C(=O)CCCC.CCCCCCC.OCC(O)CO

nearest known ligand 0.46

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Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.46
DUSP3 P51452 1/20 0.46
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46
LMNA P02545 1/20 0.46
CES1 P23141 6/20 0.45
CES2 O00748 5/20 0.45
GPR84 Q9NQS5 1/20 0.41
DGKA P23743 1/20 0.40
FFAR4 Q5NUL3 1/20 0.40
USP2 O75604 1/20 0.40
FFAR1 O14842 1/20 0.40
NFKB1 P19838 1/20 0.39
MAPT P10636 1/20 0.39
MAPK1 P28482 1/20 0.39

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
SCHEMBL7870696 0.83 CES1 (0.62) CES1CES2
SCHEMBL30762095 0.77 CES2 (0.68) MEN1KMT2ACES1CES2GPR84
SCHEMBL9074296 0.77 CES2 (0.68) MEN1KMT2ACES1CES2GPR84
SCHEMBL21981556 0.77 CES2 (0.68) MEN1KMT2ACES1CES2GPR84
SCHEMBL8436673 0.75 CES1 (0.67) MEN1KMT2ACES1CES2GPR84
Dodecane SCHEMBL4233135 0.74 USP2 (0.60) KDM4EDUSP3MEN1KMT2ALMNA
Heptane SCHEMBL8025180 0.74 USP2 (0.60) KDM4EDUSP3MEN1KMT2ALMNA
Glycerin SCHEMBL28505432 0.74 USP2 (0.60) KDM4EDUSP3MEN1KMT2ALMNA
Octane SCHEMBL3691269 0.74 USP2 (0.60) KDM4EDUSP3MEN1KMT2ALMNA
Octane SCHEMBL2362539 0.74 USP2 (0.60) KDM4EDUSP3MEN1KMT2ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6051035-A COMPRISING NONIONIC SURFACTANT HAVING CYCLIC 1,3-DIOXANE AND/OR 1,3-DIOXOLANE FUNCTIONALITY UNION CARBIDE CHEMICALS & PLASTICS TECHNOLOGY CORPORATION (US) 2000-04-18 US disclosed
US-5919372-A NONIONIC SURFACTANT HAVING CYCLIC 1,3-DIOXANE AND/OR 1,3-DIOXOLANE FUNCTIONALITY WHICH IS IRREVERSIBLY SPLITTABLE BY LOWERING THE PH OF ITS AQUEOUS SOLUTION IS USEFUL IN VARIOUS PROCESSES REQUIRING THE REMOVAL OF EMULSIFIED UNION CARBIDE CHEMICALS & PLASTICS TECHNOLOGY CORPORATION (US) 1999-07-06 US disclosed