SCHEMBL970735

SCHEMBL970735

O=[N+]([O-])CCCCCc1[c]c(CCCCC[N+](=O)[O-])cc(C(F)(F)F)c1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.37
CYP3A4 P08684 3/20 0.37
TSHR P16473 2/20 0.37
TDP1 Q9NUW8 2/20 0.37
HPGD P15428 1/20 0.37
ALOX15 P16050 1/20 0.37
HIF1A Q16665 1/20 0.37
TXNRD1 Q16881 1/20 0.37
TXNRD3 Q86VQ6 1/20 0.37
TXNRD2 Q9NNW7 1/20 0.37
MAPT P10636 3/20 0.33
MAPK1 P28482 2/20 0.33
PTPN5 P54829 1/20 0.32
LMNA P02545 1/20 0.31
GAA P10253 1/20 0.31
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30
NPSR1 Q6W5P4 1/20 0.30

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
SCHEMBL971484 0.87 CYP3A4 (0.41) ALDH1A1CYP3A4TSHRTDP1HPGD
SCHEMBL11562031 0.66 TAAR1 (0.54) CYP3A4TSHR
SCHEMBL719520 0.64 ALDH1A1 (0.72) ALDH1A1TSHRTDP1HIF1ALMNA
SCHEMBL1311257 0.64 ALDH1A1 (0.72) ALDH1A1TSHRTDP1HIF1ALMNA
SCHEMBL16341718 0.64 ALDH1A1 (0.72) ALDH1A1TSHRTDP1HIF1ALMNA
SCHEMBL16341166 0.64 ALDH1A1 (0.72) ALDH1A1TSHRTDP1HIF1ALMNA
SCHEMBL9323936 0.64 ALDH1A1 (0.72) ALDH1A1TSHRTDP1HIF1ALMNA
SCHEMBL715302 0.64 ALDH1A1 (0.72) ALDH1A1TSHRTDP1HIF1ALMNA
SCHEMBL7847765 0.63 ALDH1A1 (0.52) ALDH1A1CYP3A4TSHRTDP1HPGD
SCHEMBL148989 0.62 TAAR1 (0.52)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8568685-B2 Separation of nanostructures MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-10-29 US disclosed
US-20110011773-A1 Separation of Nanostructures MASSACHUSETTS INSTITUTE OF TECHNOLOGY 2011-01-20 US disclosed
EP-2225174-A2 SEPARATION OF NANOSTRUCTURES Massachusetts Institute of Technology (US) 2010-09-08 EP disclosed
WO-2009070240-A2 SEPARATION OF NANOSTRUCTURES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2009-06-04 WO disclosed