SCHEMBL2912304

SCHEMBL2912304

Nc1nc(NCCCn2cc(C(=O)O)c(-c3ccc(F)cc3F)c2)ccc1[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 6/20 0.38
GSK3A P49840 5/20 0.38
EIF4E P06730 2/20 0.37
CDK1 P06493 2/20 0.36
CCNB2 O95067 1/20 0.35
CCNB1 P14635 1/20 0.35
CCNB3 Q8WWL7 1/20 0.35
CDK2 P24941 1/20 0.33
ATM Q13315 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
PIM1 P11309 1/20 0.33
NPC1 O15118 1/20 0.33
FOLH1 Q04609 1/20 0.32
SIRT5 Q9NXA8 1/20 0.32
POLB P06746 1/20 0.32
HTT P42858 1/20 0.31
MET P08581 1/20 0.31
AXL P30530 1/20 0.31
MAPT P10636 1/20 0.31

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
SCHEMBL2906807 0.92 GSK3B (0.45) GSK3BGSK3AEIF4ECDK1CCNB2
SCHEMBL2906887 0.92 GSK3B (0.43) GSK3BGSK3AEIF4ECDK1CCNB2
SCHEMBL2908029 0.92 GSK3B (0.37) GSK3BGSK3AEIF4ECDK1CCNB2
SCHEMBL2910776 0.90 MAPT (0.37) GSK3BGSK3AEIF4ECDK1CCNB2
SCHEMBL2912809 0.89 GSK3B (0.37) GSK3BGSK3AEIF4ECDK1CCNB2
SCHEMBL2911792 0.89 GSK3B (0.36) GSK3BGSK3AEIF4ECDK1CCNB2
SCHEMBL2906814 0.87 ALOX5AP (0.36) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL2909689 0.87 ALOX5AP (0.36) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL2912211 0.87 TGFBR1 (0.36) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL2907527 0.87 TGFBR1 (0.36) GSK3BGSK3ACDK1CCNB2CCNB1

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