Heptane

Heptane

SCHEMBL8771598

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

nearest known ligand 0.49

Full drug profile on Sugi Atlas →

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
TLR4 O00206 8/20 0.49
LY96 Q9Y6Y9 6/20 0.48
LGALS8 O00214 2/20 0.47
TK2 O00142 2/20 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
SCHEMBL8822080 1.00 TLR4 (0.49) TLR4LY96LGALS8TK2
SCHEMBL8771563 1.00 TLR4 (0.49) TLR4LY96LGALS8TK2
SCHEMBL8822072 1.00 TLR4 (0.49) TLR4LY96LGALS8TK2
SCHEMBL9346790 1.00 TLR4 (0.49) TLR4LY96LGALS8TK2
SCHEMBL8195199 1.00 TLR4 (0.49) TLR4LY96LGALS8TK2
SCHEMBL4626068 1.00 TLR4 (0.49) TLR4LY96LGALS8TK2
SCHEMBL9347504 1.00 TLR4 (0.49) TLR4LY96LGALS8TK2
SCHEMBL9342585 0.94 TLR4 (0.54) TLR4LY96TK2
SCHEMBL11504109 0.93 TLR4 (0.49) TLR4LY96TK2
SCHEMBL6269517 0.93 TLR4 (0.51) TLR4LY96

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