Hexane

Hexane

SCHEMBL6916261

CCCCCC.NC(=O)CCCC1(C(N)=O)CC1

nearest known ligand 0.44

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SOAT1 P35610 2/20 0.44
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
FAAH O00519 1/20 0.44
TP53 P04637 1/20 0.44
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2C19 P33261 1/20 0.44
CNR1 P21554 1/20 0.42
KDM4E B2RXH2 2/20 0.41
SPHK1 Q9NYA1 4/20 0.37
CES2 O00748 4/20 0.37
CES1 P23141 4/20 0.37
AKR1B1 P15121 1/20 0.35
PPARG P37231 3/20 0.34
PPARD Q03181 3/20 0.34
PPARA Q07869 3/20 0.34
TSHR P16473 2/20 0.34
GPR84 Q9NQS5 2/20 0.34
HDAC11 Q96DB2 2/20 0.34

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
SCHEMBL613082 0.90 CYP4F2 (0.38) MEN1KMT2ASPHK1CES2CES1
SCHEMBL277833 0.90 CYP4F2 (0.32)
SCHEMBL1044919 0.88 CYP4F2 (0.41) SOAT1MEN1KMT2AFAAHTP53
SCHEMBL7197775 0.88 CYP4F2 (0.41) SOAT1MEN1KMT2AFAAHTP53
SCHEMBL5031163 0.88 CYP4F2 (0.41) SOAT1MEN1KMT2AFAAHTP53
SCHEMBL12273347 0.88 CETP (0.36) SPHK1CES2CES1
SCHEMBL11579875 0.87 SOAT1 (0.45) SOAT1MEN1KMT2AFAAHTP53
SCHEMBL6153916 0.82 CYP4F2 (0.38) SOAT1MEN1KMT2AFAAHTP53
SCHEMBL5046466 0.82 CYP4F2 (0.34) CYP2C19
SCHEMBL277294 0.82 CYP4F2 (0.38) CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6737464-B1 MELT PROCESSIBLE; LOW HAZE; IMPROVED OXYGEN BARRIER UNIVERSITY OF SOUTH CAROLINA RESEARCH FOUNDATION 2004-05-18 US disclosed