SCHEMBL11023666

SCHEMBL11023666

C=CCC1(CC=C)C(=O)Nc2cc([N+](=O)[O-])c(NC(=O)c3cccnc3)cc21.C=CCC1(CC=C)C(=O)Nc2cc([N+](=O)[O-])c(NC(=O)c3ccncc3)cc21.CC1(C)C(=O)Nc2cc([N+](=O)[O-])c(NC(=O)c3ccccn3)cc21.CC1(C)C(=O)Nc2cc([N+](=O)[O-])c(NC(=O)c3cccnc3)cc21.CCC1(CC)C(=O)Nc2cc([N+](=O)[O-])c(NC(=O)c3cccnc3)cc21.CCC1(CC)C(=O)Nc2cc([N+](=O)[O-])c(NC(=O)c3ccncc3)cc21

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.39
NPC1 O15118 1/20 0.39
GAA P10253 2/20 0.35
AURKB Q96GD4 1/20 0.34
ALDH1A1 P00352 4/20 0.33
HDAC1 Q13547 1/20 0.33
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
POLB P06746 2/20 0.32
RAB9A P51151 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
SNCA P37840 1/20 0.32
CACNA1B Q00975 1/20 0.32
APBA1 Q02410 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
KDM4E B2RXH2 1/20 0.32
HTT P42858 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
SCHEMBL11021883 0.85 MAPT (0.47) MAPTNPC1ALDH1A1HDAC1MEN1
SCHEMBL9831795 0.84 MAPT (0.50) MAPTNPC1GAAALDH1A1HDAC1
SCHEMBL9833125 0.83 MAPT (0.54) MAPTNPC1GAAALDH1A1MEN1
SCHEMBL9831655 0.82 MAPT (0.38) MAPTNPC1GAAALDH1A1MEN1
SCHEMBL9833911 0.81 MAPT (0.50) MAPTNPC1GAAALDH1A1HDAC1
SCHEMBL9832307 0.81 MAPT (0.57) MAPTNPC1ALDH1A1HDAC1MEN1
SCHEMBL9831423 0.80 MAPT (0.40) MAPTNPC1GAAALDH1A1MEN1
SCHEMBL9832393 0.79 MAPT (0.39) MAPTNPC1GAAALDH1A1MEN1
SCHEMBL11024601 0.79 MAPT (0.47) MAPTNPC1GAAAURKBALDH1A1
SCHEMBL9832855 0.79 AURKB (0.45) MAPTNPC1GAAAURKBHDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0161632-A2 Pyrrolo-benzimidazoles, process for their preparation, medicaments containing them and intermediates Roche Diagnostics GmbH (DE) 1985-11-21 EP disclosed