Sugi Predict

Sugi Predict / Compounds / SCHEMBL3397170

SCHEMBL3397170

SCHEMBL3397170

COc1cncc(-c2cccc([C@]3(c4ccc(OC(F)F)c(C)c4)COC(NNC4=NC(c5cccc(-c6cncnc6)c5)(c5ccc(OC(F)F)c(C)c5)CO4)=N3)c2)c1

nearest known ligand 0.51

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 19/20 0.51
▸ KCNH2 Q12809 2/20 0.44
▸ CTSD P07339 3/20 0.41
▸ REN P00797 1/20 0.41
▸ BACE2 Q9Y5Z0 1/20 0.41
▸ PDE4B Q07343 1/20 0.39

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
SCHEMBL3397168 0.90 BACE1 (0.66) BACE1KCNH2CTSDRENBACE2
SCHEMBL3396680 0.88 BACE1 (0.42) BACE1KCNH2CTSDRENBACE2
SCHEMBL2277146 0.87 BACE1 (0.44) BACE1KCNH2CTSDRENBACE2
SCHEMBL3396160 0.87 BACE1 (0.43) BACE1CTSDRENBACE2PDE4B
SCHEMBL2284545 0.86 BACE1 (0.60) BACE1KCNH2CTSDBACE2
SCHEMBL2284538 0.86 BACE1 (0.60) BACE1KCNH2CTSDBACE2
SCHEMBL2277033 0.82 BACE1 (0.53) BACE1KCNH2CTSDRENBACE2
Formic Acid SCHEMBL2277140 0.82 BACE1 (0.55) BACE1KCNH2CTSDBACE2
SCHEMBL2287100 0.81 BACE1 (0.65) BACE1KCNH2CTSDRENBACE2
SCHEMBL2287106 0.81 BACE1 (0.65) BACE1KCNH2CTSDRENBACE2

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-2245019-A1 4, 5-DIHYDRO-OXAZOL-2-YL AMINE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2010-11-03 — — EP disclosed
WO-2009103626-A1 4, 5-DIHYDRO-OXAZOL-2-YL AMINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2009-08-27 — — WO disclosed