SCHEMBL3406534

SCHEMBL3406534

COc1cc(Nc2nc(-c3ccccn3)cc(C(C)(C)O)n2)ccc1-c1nc(C)c[nH]1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SYK P43405 6/20 0.39
RET P07949 1/20 0.37
ABCB1 P08183 1/20 0.36
ABCG2 Q9UNQ0 1/20 0.36
IMPDH2 P12268 3/20 0.36
PTK2 Q05397 1/20 0.36
AURKA O14965 2/20 0.35
AURKB Q96GD4 1/20 0.35
CCNT1 O60563 1/20 0.35
CDK9 P50750 1/20 0.35
JAK2 O60674 1/20 0.35
KIT P10721 1/20 0.35
FLT3 P36888 1/20 0.35
IRAK4 Q9NWZ3 1/20 0.35
S1PR1 P21453 1/20 0.35
CCNB2 O95067 1/20 0.34
CDK1 P06493 1/20 0.34
CCNB1 P14635 1/20 0.34
CCNB3 Q8WWL7 1/20 0.34

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
SCHEMBL3406823 0.86 NPC1 (0.39) IMPDH2AURKAAURKBFLT3
SCHEMBL3408862 0.85 NPC1 (0.43) ABCG2IMPDH2
SCHEMBL3410560 0.84 NPC1 (0.37) ABCG2IMPDH2CDK1
SCHEMBL3406645 0.83 SMN1; SMN2 (0.37) ABCB1ABCG2IMPDH2
SCHEMBL3409733 0.83 CDK9 (0.41) SYKRETAURKAAURKBCCNT1
SCHEMBL3409722 0.83 PIK3CA (0.41) IMPDH2JAK2
SCHEMBL3412384 0.82 AGPAT2 (0.41) CCNT1CDK9
SCHEMBL3405215 0.82 KCNH2 (0.37) IMPDH2CCNT1CDK9
SCHEMBL3412729 0.82 SYK (0.40) SYKIMPDH2PTK2CCNT1CDK9
SCHEMBL3412354 0.82 PTGS2 (0.39) SYKIMPDH2PTK2JAK2

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-2257541-A1 MODULATORS FOR AMYLOID BETA F. Hoffmann-La Roche AG (CH) 2010-12-08 EP disclosed
WO-2009103652-A1 MODULATORS FOR AMYLOID BETA F. HOFFMANN-LA ROCHE AG (CH) 2009-08-27 WO disclosed