Heptane

Heptane

SCHEMBL8771592

CCCCCCC.CCCCCCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

nearest known ligand 0.55

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Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
GJB2 P29033 1/20 0.52
LGALS8 O00214 2/20 0.51
LGALS3 P17931 2/20 0.51
LGALS4 P56470 2/20 0.51
TLR4 O00206 6/20 0.51
LY96 Q9Y6Y9 3/20 0.47
KDM4E B2RXH2 1/20 0.47
POLB P06746 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47

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
SCHEMBL8195196 1.00 GJB2 (0.52) GJB2LGALS8LGALS3LGALS4TLR4
SCHEMBL9346786 1.00 GJB2 (0.52) GJB2LGALS8LGALS3LGALS4TLR4
SCHEMBL9347500 1.00 GJB2 (0.52) GJB2LGALS8LGALS3LGALS4TLR4
SCHEMBL11504400 1.00 GJB2 (0.52) GJB2LGALS8LGALS3LGALS4TLR4
SCHEMBL22034095 1.00 GJB2 (0.52) GJB2LGALS8LGALS3LGALS4TLR4
SCHEMBL8771561 1.00 GJB2 (0.52) GJB2LGALS8LGALS3LGALS4TLR4
SCHEMBL9342582 0.94 TLR4 (0.55) GJB2TLR4
SCHEMBL8216733 0.94 TLR4 (0.55) GJB2TLR4
SCHEMBL11504108 0.93 GJB2 (0.52) GJB2LGALS8LGALS3LGALS4TLR4
SCHEMBL2198649 0.91 TLR4 (0.52) GJB2TLR4LY96

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
EP-0799235-A1 METHODS FOR THE PREPARATION OF PURE HOMOLOGOUS SERIES OF MONO TO TETRA FATTY ACYL ESTERS OF SUGARS; CHARACTERIZATION OF ONE ANTITUMOR COMPONENT AS MALTOSE 1, 6, 6' TRIPALMITATE: AND PHARMACEUTICAL FORMULATIONS USEFUL IN THE TREATMENT OF CANCER. Université de Sherbrooke (CA) 1997-10-08 EP disclosed
WO-1996018632-A1 METHODS FOR THE PREPARATION OF PURE HOMOLOGOUS SERIES OF MONO TO TETRA FATTY ACYL ESTERS OF SUGARS; CHARACTERIZATION OF ONE ANTITUMOR COMPONENT AS MALTOSE 1, 6, 6' TRIPALMITATE: AND PHARMACEUTICAL FORMULATIONS USEFUL IN THE TREATMENT OF CANCER. UNIVERSITE DE SHERBROOKE (CA) 1996-06-20 WO disclosed