SCHEMBL2912974

SCHEMBL2912974

O=C(O)c1cn(CCCNc2ccc([N+](=O)[O-])cn2)cc1-c1ccc(Cl)cc1Cl

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.47
MAPT P10636 6/20 0.44
ALDH1A1 P00352 3/20 0.44
NPC1 O15118 1/20 0.44
GAA P10253 1/20 0.44
RAB9A P51151 1/20 0.44
MEN1 O00255 5/20 0.42
KMT2A Q03164 5/20 0.42
DPP4 P27487 2/20 0.41
CDK2 P24941 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
POLB P06746 3/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
KDM4E B2RXH2 2/20 0.38
BLM P54132 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
LMNA P02545 2/20 0.38
MAPK1 P28482 1/20 0.38
HTT P42858 1/20 0.37

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
SCHEMBL2913408 0.88 GSK3B (0.43) GSK3BMAPTALDH1A1NPC1GAA
SCHEMBL2909845 0.86 GSK3B (0.42) GSK3BMAPTALDH1A1NPC1GAA
SCHEMBL2910724 0.86 GSK3B (0.42) GSK3BMAPTALDH1A1NPC1GAA
SCHEMBL2913237 0.86 GSK3B (0.42) GSK3BMAPTALDH1A1NPC1GAA
SCHEMBL2912944 0.86 GSK3B (0.42) GSK3BMAPTALDH1A1NPC1GAA
SCHEMBL2909838 0.83 GSK3B (0.47) GSK3BMAPTALDH1A1NPC1GAA
SCHEMBL2912436 0.83 F10 (0.41) GSK3B
SCHEMBL2909840 0.83 GSK3B (0.55) GSK3BDPP4CDK2
SCHEMBL1219415 0.83 GSK3B (0.51) GSK3BMAPTALDH1A1CDK2LMNA
SCHEMBL2912175 0.80 GSK3B (0.51) GSK3BMAPTALDH1A1CDK2

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-1537099-B1 PYRROLE BASED INHIBITORS OF GLYCOGEN SYNTHASE KINASE 3 NOVARTIS VACCINES & DIAGNOSTIC (US) 2010-08-11 EP disclosed