SCHEMBL17731555

SCHEMBL17731555

O=C(Nc1nc2c(CCN3CCOCC3)cccc2[nH]1)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
IRAK4 Q9NWZ3 12/20 0.56
MTOR P42345 1/20 0.56
IRAK1 P51617 1/20 0.56
ALDH1A1 P00352 3/20 0.55
NPC1 O15118 1/20 0.55
RAB9A P51151 1/20 0.55
SMN1; SMN2 Q16637 1/20 0.55
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
POLB P06746 1/20 0.46
LMNA P02545 1/20 0.45
KDM4E B2RXH2 1/20 0.45
GAA P10253 1/20 0.45

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
SCHEMBL24373105 0.77 IRAK4 (0.72) IRAK4ALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL6504605 0.75 USP2 (0.44) ALDH1A1NPC1RAB9ASMN1; SMN2MEN1
SCHEMBL28024114 0.73 POLB (0.73) IRAK4MTORIRAK1ALDH1A1SMN1; SMN2
SCHEMBL6505871 0.73 PARP1 (0.45) ALDH1A1MEN1KMT2APOLBLMNA
SCHEMBL3597174 0.72 IRAK4 (1.00) IRAK4ALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL25956605 0.72 IRAK4 (0.70) IRAK4ALDH1A1NPC1RAB9ASMN1; SMN2
SCHEMBL3600534 0.72 IRAK4 (1.00) IRAK4MTORIRAK1KDM4E
SCHEMBL29363239 0.72 IRAK4 (1.00) IRAK4MTORIRAK1KDM4E
SCHEMBL3604209 0.72 IRAK4 (0.79) IRAK4MTORIRAK1KDM4E
SCHEMBL175464 0.72 IRAK4 (0.82) IRAK4MTORIRAK1NPC1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3341007-A1 MALT1 INHIBITORS AND USES THEREOF Cornell University (US) 2018-07-04 EP disclosed
WO-2017040304-A1 MALT1 INHIBITORS AND USES THEREOF CORNELL UNIVERSITY (US) 2017-03-09 WO disclosed
WO-2016073748-A1 BIOMARKERS AND TARGETS FOR CANCER IMMUNOTHERAPY BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2016-05-12 WO disclosed