SCHEMBL13719862

SCHEMBL13719862

NCC1CCC(CNc2nc(NCc3cccc(Cl)c3F)ncc2[N+](=O)[O-])CC1

nearest known ligand 0.86

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRKCQ Q04759 20/20 0.86
DCLK1 O15075 1/20 0.86
MAP4K4 O95819 1/20 0.86
CDK1 P06493 1/20 0.86
CYP3A4 P08684 1/20 0.86
CYP2D6 P10635 1/20 0.86
PIM1 P11309 1/20 0.86
CYP2C9 P11712 1/20 0.86
PRKACA P17612 1/20 0.86
CDK2 P24941 1/20 0.86
MATK P42679 1/20 0.86
FRK P42685 1/20 0.86
CSNK1D P48730 1/20 0.86
CLK2 P49760 1/20 0.86
GSK3A P49840 1/20 0.86
GSK3B P49841 1/20 0.86
IRAK1 P51617 1/20 0.86
RPS6KA3 P51812 1/20 0.86
CDK5 Q00535 1/20 0.86
PRKCD Q05655 1/20 0.86

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
SCHEMBL13671812 0.93 PRKCQ (0.74) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL1917079 0.93 PRKCQ (1.00) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL13794241 0.92 PRKCQ (1.00) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL13793849 0.92 PRKCQ (1.00) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL13719935 0.92 PRKCQ (1.00) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL13793832 0.90 PRKCQ (1.00) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL3832831 0.89 PRKCQ (0.85) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL13794257 0.88 PRKCQ (1.00) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL13794370 0.87 PRKCQ (0.85) PRKCQDCLK1MAP4K4CDK1CYP3A4
SCHEMBL13793864 0.87 PRKCQ (1.00) PRKCQDCLK1MAP4K4CDK1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3185858-A1 COMPOSITIONS FOR MODULATING CANCER STEM CELLS AND USES THEREFOR University of Canberra (AU) 2017-07-05 EP disclosed
WO-2016029262-A1 COMPOSITIONS FOR MODULATING CANCER STEM CELLS AND USES THEREFOR UNIVERSITY OF CANBERRA (AU) 2016-03-03 WO disclosed
EP-1590334-B1 2,4-DIAMINOPYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMA (US) 2009-08-19 EP disclosed
US-7550473-B2 Pyrimidine derivatives useful as inhibitors of PKC-theta BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2009-06-23 US disclosed