SCHEMBL1018977

SCHEMBL1018977

O=[N+]([O-])Cc1cc(C(F)(F)F)cc(C[N+](=O)[O-])c1O

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 3/20 0.42
ALDH1A1 P00352 2/20 0.42
TSHR P16473 2/20 0.42
TDP1 Q9NUW8 2/20 0.42
ALOX15 P16050 2/20 0.42
HPGD P15428 1/20 0.42
HIF1A Q16665 1/20 0.42
TXNRD1 Q16881 1/20 0.42
TXNRD3 Q86VQ6 1/20 0.42
TXNRD2 Q9NNW7 1/20 0.42
P2RX1 P51575 3/20 0.40
MAPK1 P28482 4/20 0.37
MAPT P10636 1/20 0.37
TTR P02766 1/20 0.37
PTPN5 P54829 1/20 0.36
CES2 O00748 1/20 0.35
GAA P10253 2/20 0.35
RXFP1 Q9HBX9 1/20 0.35
TMPRSS4 Q9NRS4 1/20 0.35
GPR35 Q9HC97 1/20 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
SCHEMBL9861458 0.74 GABRA1 (0.50) CYP3A4ALOX15P2RX1MAPK1MAPT
SCHEMBL11372464 0.74 LMNA (0.43) CYP3A4ALDH1A1TSHRTDP1ALOX15
SCHEMBL9345965 0.73 ALDH1A1 (0.35) CYP3A4ALDH1A1TSHRTDP1ALOX15
SCHEMBL9316398 0.71 GPR35 (0.66) CYP3A4ALDH1A1TSHRTDP1ALOX15
SCHEMBL19371270 0.70 ALDH1A1 (0.50) CYP3A4ALDH1A1TSHRTDP1ALOX15
SCHEMBL1018886 0.69 ENPP2 (0.39) ALDH1A1TDP1HPGDMAPK1MAPT
SCHEMBL5861609 0.68 CYP3A4 (0.47) CYP3A4ALDH1A1TSHRTDP1ALOX15
SCHEMBL28057460 0.67 FBP1 (0.47)
SCHEMBL27751981 0.66 ALDH1A1 (0.47) ALDH1A1TDP1HPGDMAPK1MAPT
SCHEMBL3012993 0.66 TAAR1 (0.51) ALDH1A1MAPTGAALMNA

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