SCHEMBL5067776

SCHEMBL5067776

Nc1ccc(Sc2ccc(OCCc3ccccc3)cc2[N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE7A Q13946 7/20 0.53
PDE7B Q9NP56 2/20 0.53
NPC1 O15118 1/20 0.52
RAB9A P51151 1/20 0.52
CYP11B1 P15538 1/20 0.43
CYP11B2 P19099 1/20 0.43
MAPT P10636 4/20 0.43
ALDH1A1 P00352 2/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
TDP1 Q9NUW8 1/20 0.42
CA12 O43570 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA7 P43166 1/20 0.41
CA9 Q16790 1/20 0.41
HTT P42858 2/20 0.41
HPGD P15428 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41

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
SCHEMBL810198 0.89 PDE7A (0.55) PDE7APDE7BNPC1RAB9AMAPT
SCHEMBL5069003 0.79 MAPT (0.45) MAPTALDH1A1MEN1KMT2AHTT
SCHEMBL4386633 0.78 MAPT (0.46) PDE7APDE7BMAPTALDH1A1MEN1
SCHEMBL5064335 0.78 MAPT (0.41) PDE7APDE7BMAPTALDH1A1MEN1
SCHEMBL11490846 0.77 MAPT (0.66) NPC1RAB9ACYP11B1CYP11B2MAPT
SCHEMBL811556 0.76 PDE7A (0.53) PDE7APDE7BMAPTALDH1A1MEN1
SCHEMBL2968510 0.75 PDE7A (0.68) PDE7APDE7BMAPTALDH1A1MEN1
SCHEMBL18702665 0.74 MAPT (0.51) NPC1RAB9ACYP11B1CYP11B2MAPT
SCHEMBL5067747 0.74 PIN1 (0.54) NPC1RAB9ACYP11B1CYP11B2CA12
SCHEMBL29502991 0.74 MAPT (0.51) NPC1RAB9ACYP11B1CYP11B2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1971611-A1 ANTI-VIRAL COMPOUNDS Abbott Laboratories (US) 2008-09-24 EP disclosed
WO-2007081517-A2 ANTI-VIRAL COMPOUNDS ABBOTT LABORATORIES (US) 2007-07-19 WO disclosed