SCHEMBL2906785

SCHEMBL2906785

Nc1nc(NCCCn2cc(C(=O)NCCN3CCCC3)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 4/20 0.49
GSK3A P49840 3/20 0.49
CYP2C19 P33261 1/20 0.44
CDK1 P06493 2/20 0.43
LMNA P02545 2/20 0.43
CCNB2 O95067 1/20 0.43
CCNB1 P14635 1/20 0.43
CCNB3 Q8WWL7 1/20 0.43
DPP4 P27487 1/20 0.41
DPP8 Q6V1X1 1/20 0.41
MAPT P10636 1/20 0.39
KLK7 P49862 1/20 0.38
EPHX2 P34913 1/20 0.37
IKBKB O14920 1/20 0.37
HTR4 Q13639 1/20 0.36

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
SCHEMBL2913404 0.99 GSK3B (0.48) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2910685 0.97 GSK3B (0.49) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2910737 0.94 CYP2C19 (0.54) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2910325 0.91 GSK3B (0.53) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2908225 0.91 LMNA (0.57) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2907251 0.90 GSK3B (0.46) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2909523 0.90 GSK3B (0.48) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2911606 0.90 GSK3B (0.48) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2910223 0.90 GSK3B (0.48) GSK3BGSK3ACYP2C19CDK1LMNA
SCHEMBL2912130 0.88 GSK3B (0.48) GSK3BGSK3ACYP2C19CDK1LMNA

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