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SCHEMBL1822883

SCHEMBL1822883

CC(C)(C)OC(=O)NC1=NCCC2(CC(c3ccccc3)Oc3ccc(Br)cc32)S1

nearest known ligand 0.41

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 5/20 0.41
▸ BCL2 P10415 7/20 0.37
▸ BECN1 Q14457 3/20 0.37
▸ AKR1B1 P15121 3/20 0.36
▸ RORC P51449 3/20 0.34
▸ SLC8A1 P32418 1/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33

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
SCHEMBL1821764 0.88 AKR1B1 (0.38) BACE1AKR1B1NPSR1
SCHEMBL2376786 0.80 BACE1 (0.42) BACE1BCL2BECN1AKR1B1RORC
SCHEMBL1824188 0.78 ALDH1A1 (0.38) BACE1AKR1B1
SCHEMBL7958777 0.76 BACE1 (0.45) BACE1BCL2BECN1AKR1B1RORC
SCHEMBL1420964 0.72 BACE1 (0.39) BACE1
SCHEMBL12246352 0.66 BACE1 (0.39) BACE1BCL2BECN1AKR1B1
SCHEMBL14980625 0.66 BACE1 (0.39) BACE1RORC
SCHEMBL12246365 0.65 AKR1B1 (0.46) AKR1B1SLC8A1NPSR1
SCHEMBL9932816 0.65 BACE1 (0.40) BACE1AKR1B1
Hydrochloric Acid SCHEMBL1822716 0.64 AKR1B1 (0.45) AKR1B1SLC8A1NPSR1

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-2324032-A2 INHIBITORS OF BETA-SECRETASE Vitae Pharmaceuticals, Inc. (US) 2011-05-25 — — EP disclosed
WO-2010021680-A2 INHIBITORS OF BETA-SECRETASE VITAE PHARMACEUTICALS, INC. (US) 2010-02-25 — — WO disclosed