SCHEMBL5164069

SCHEMBL5164069

Nc1nc(NCc2ccc3c(c2)CCO3)ncc1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
AURKA O14965 1/20 0.43
RPS6KB1 P23443 1/20 0.43
PDE2A O00408 1/20 0.42
PRKCQ Q04759 11/20 0.40
RAB9A P51151 2/20 0.40
NPC1 O15118 1/20 0.40
POLB P06746 1/20 0.40
EGLN1 Q9GZT9 1/20 0.39
MEN1 O00255 1/20 0.39
CRHBP P24387 1/20 0.39
KMT2A Q03164 1/20 0.39
CRHR2 Q13324 1/20 0.39
KDM1A O60341 1/20 0.38
MAOA P21397 1/20 0.38
MAOB P27338 1/20 0.38
MAPT P10636 1/20 0.37

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
SCHEMBL13671802 0.81 PRKCQ (0.58) PRKCQ
SCHEMBL13720151 0.81 PRKCQ (0.68) PRKCQ
SCHEMBL3816212 0.74 PDE2A (0.40) AURKARPS6KB1PDE2APRKCQRAB9A
SCHEMBL4475220 0.74 PDE2A (0.40) AURKARPS6KB1PDE2ARAB9ANPC1
SCHEMBL16586038 0.73 PRKCQ (0.64) PRKCQMAPT
SCHEMBL3320228 0.73 AURKA (0.49) AURKARPS6KB1PDE2ARAB9ANPC1
SCHEMBL17741867 0.72 PDE2A (0.48) AURKARPS6KB1PDE2ARAB9ANPC1
SCHEMBL5161423 0.71 PRKCQ (0.48) PRKCQMAPT
SCHEMBL21704230 0.71 AURKA (0.47) AURKARPS6KB1PDE2ARAB9ANPC1
SCHEMBL654089 0.67 SYK (0.56)

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
EP-1765791-A1 PYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2007-03-28 EP disclosed
WO-2006014482-A1 PYRIMIDINE DERIVATIVES USEFUL AS INHIBITORS OF PKC-THETA BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2006-02-09 WO disclosed