SCHEMBL2910685

SCHEMBL2910685

Nc1nc(NCCCn2cc(C(=O)NCCCN3CCCC3)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 4/20 0.49
GSK3A P49840 3/20 0.49
LMNA P02545 1/20 0.47
CDK1 P06493 2/20 0.43
CCNB2 O95067 1/20 0.43
CCNB1 P14635 1/20 0.43
CCNB3 Q8WWL7 1/20 0.43
MAPT P10636 1/20 0.42
KLK7 P49862 1/20 0.42
CYP2C19 P33261 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.39
HTR4 Q13639 1/20 0.39
ALDH1A1 P00352 1/20 0.38
GAA P10253 1/20 0.38
DPP4 P27487 1/20 0.38
DPP8 Q6V1X1 1/20 0.38
TP53 P04637 1/20 0.38
SMYD2 Q9NRG4 1/20 0.38

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
SCHEMBL2906785 0.97 GSK3B (0.49) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2913404 0.96 GSK3B (0.48) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2910325 0.94 GSK3B (0.53) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2908225 0.94 LMNA (0.57) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2910223 0.91 GSK3B (0.48) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2910737 0.91 CYP2C19 (0.54) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2907251 0.90 GSK3B (0.46) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2911606 0.90 GSK3B (0.48) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2909523 0.90 GSK3B (0.48) GSK3BGSK3ALMNACDK1CCNB2
SCHEMBL2913024 0.90 GSK3B (0.49) GSK3BGSK3ALMNACDK1CCNB2

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