SCHEMBL971484

SCHEMBL971484

O=[N+]([O-])CCc1[c]c(CC[N+](=O)[O-])cc(C(F)(F)F)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 3/20 0.41
ALDH1A1 P00352 2/20 0.41
TSHR P16473 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
HPGD P15428 1/20 0.41
ALOX15 P16050 1/20 0.41
HIF1A Q16665 1/20 0.41
TXNRD1 Q16881 1/20 0.41
TXNRD3 Q86VQ6 1/20 0.41
TXNRD2 Q9NNW7 1/20 0.41
MAPK1 P28482 2/20 0.36
PTPN5 P54829 1/20 0.35
MAPT P10636 4/20 0.33
LMNA P02545 2/20 0.33
GAA P10253 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
HPD P32754 1/20 0.32
NOX1 Q9Y5S8 1/20 0.32

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
SCHEMBL970735 0.87 ALDH1A1 (0.37) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL972823 0.74 KCNJ1 (0.39) ALDH1A1TDP1MAPK1MAPTLMNA
SCHEMBL148989 0.70 TAAR1 (0.52) FBP1
SCHEMBL27798738 0.70
SCHEMBL10780845 0.69 TAAR1 (0.57) ALDH1A1GAAMEN1KMT2AFBP1
SCHEMBL31255126 0.68 KMT2A (0.51) CYP3A4ALDH1A1TDP1MAPTGAA
SCHEMBL8003279 0.68 ALDH1A1 (0.49) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL7847765 0.67 ALDH1A1 (0.52) CYP3A4ALDH1A1TSHRTDP1HPGD
SCHEMBL509184 0.66 GABRB3 (0.37) CYP3A4TSHRTDP1MAPK1PTPN5
SCHEMBL11562031 0.64 TAAR1 (0.54) CYP3A4TSHRHTTFBP1

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 3 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
CN-101910049-A Separation of nanostructures MASSACHUSETTS INST TECHNOLOGY 2010-12-08 CN disclosed