SCHEMBL18529285

SCHEMBL18529285

O=C(NCCc1ccccc1)Nc1ncc([N+](=O)[O-])s1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ATG4B Q9Y4P1 18/20 1.00
CDK2 P24941 1/20 0.78
GSK3A P49840 1/20 0.78
GSK3B P49841 1/20 0.78
DYRK1A Q13627 1/20 0.78
HIPK4 Q8NE63 1/20 0.78
CLK4 Q9HAZ1 1/20 0.78
MEN1 O00255 2/20 0.71
NPC1 O15118 2/20 0.71
MAPT P10636 2/20 0.71
HTT P42858 2/20 0.71
RAB9A P51151 2/20 0.71
KMT2A Q03164 2/20 0.71
ALDH1A1 P00352 1/20 0.66
LMNA P02545 1/20 0.66
SMN1; SMN2 Q16637 1/20 0.66

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
SCHEMBL18529282 0.93 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL1394887 0.88 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18529266 0.83 RAB9A (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18541826 0.81 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18529261 0.81 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18541905 0.81 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL13694246 0.80 MEN1 (0.77) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18529262 0.80 ATG4B (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL376089 0.80 MEN1 (1.00) ATG4BCDK2GSK3AGSK3BDYRK1A
SCHEMBL18529250 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