SCHEMBL18529280

SCHEMBL18529280

O=C(NCc1cccc(C(F)(F)F)c1)Nc1ncc([N+](=O)[O-])s1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ATG4B Q9Y4P1 20/20 1.00
CDK2 P24941 2/20 0.71
GSK3A P49840 2/20 0.71
GSK3B P49841 2/20 0.71
DYRK1A Q13627 1/20 0.71
HIPK4 Q8NE63 1/20 0.71
CLK4 Q9HAZ1 1/20 0.71
RPS6KB1 P23443 1/20 0.59
CDK5 Q00535 1/20 0.59
AURKB Q96GD4 1/20 0.59

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
SCHEMBL18529260 0.87 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18529295 0.86 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18529264 0.84 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL1394887 0.84 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18541905 0.83 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18529259 0.82 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18541858 0.81 ATG4B (0.84) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18529250 0.80 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL375730 0.80 STAT3 (0.77) ATG4B
SCHEMBL18529275 0.79 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2017027984-A1 COMPOUNDS AND METHODS FOR TREATMENT OF CANCER BY INHIBITING ATG4B AND BLOCKING AUTOPHAGY SIMON FRASER UNIVERSITY (CA) 2017-02-23 WO disclosed
WO-2017027984-A1 COMPOUNDS AND METHODS FOR TREATMENT OF CANCER BY INHIBITING ATG4B AND BLOCKING AUTOPHAGY SIMON FRASER UNIVERSITY (CA) 2017-02-23 WO disclosed