SCHEMBL1668772

SCHEMBL1668772

O=[N+]([O-])c1cccc(B(O)OB(OB(O)c2cccc([N+](=O)[O-])c2)c2ccc(F)c(F)c2)c1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 5/20 0.40
LMNA P02545 2/20 0.40
ALDH1A1 P00352 7/20 0.39
TDP1 Q9NUW8 1/20 0.39
ALOX15 P16050 1/20 0.39
HIF1A Q16665 1/20 0.38
MAPT P10636 1/20 0.38
NTSR1 P30989 1/20 0.38
GAA P10253 1/20 0.37
HTT P42858 1/20 0.37
KMT2A Q03164 1/20 0.37
CES2 O00748 1/20 0.37
CES1 P23141 1/20 0.37
PRSS1 P07477 1/20 0.37
PRSS2 P07478 1/20 0.37
PRSS3 P35030 1/20 0.37
TP53 P04637 1/20 0.36
CA2 P00918 2/20 0.36
CA1 P00915 1/20 0.36
MMP1 P03956 1/20 0.36

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
SCHEMBL6981184 0.84 ALDH1A1 (0.55) TSHRLMNAALDH1A1TDP1ALOX15
SCHEMBL1668771 0.84 TSHR (0.47) TSHRLMNAALDH1A1TDP1ALOX15
SCHEMBL27995557 0.76 TSHR (0.52) TSHRLMNAALDH1A1TDP1ALOX15
SCHEMBL6500392 0.73 TSHR (0.52) TSHRLMNAALDH1A1TDP1ALOX15
SCHEMBL28022638 0.73 TSHR (0.52) TSHRLMNAALDH1A1TDP1ALOX15
SCHEMBL19712775 0.72 ORAI1 (0.41) KMT2ACES2CES1CA5A
SCHEMBL1668721 0.71 HSPB1 (0.51) LMNAALDH1A1TDP1MAPTGAA
SCHEMBL13857813 0.71 TP53 (0.50) TSHRLMNAALDH1A1TDP1ALOX15
SCHEMBL29758194 0.70 TSHR (0.61) TSHRLMNAALDH1A1TDP1ALOX15
SCHEMBL127723 0.70 TSHR (0.61) TSHRLMNAALDH1A1TDP1ALOX15

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
WO-2012154213-A1 COFLUORONS AND METHODS OF MAKING AND USING THEM CORNELL UNIVERSITY (US) 2012-11-15 WO disclosed
EP-2485678-A1 COFERONS AND METHODS OF MAKING AND USING THEM Cornell University (US) 2012-08-15 EP disclosed
WO-2011043817-A1 COFERONS AND METHODS OF MAKING AND USING THEM CORNELL UNIVERSITY (US) 2011-04-14 WO disclosed