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SCHEMBL13685190

SCHEMBL13685190

CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC3OC(C)(C)C[C@@H]3[C@H]2C(=O)N1)c1ccccc1

nearest known ligand 0.40

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 4/20 0.40
▸ REN P00797 10/20 0.31
▸ ELANE P08246 2/20 0.31

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
SCHEMBL12606616 1.00 BACE1 (0.40) BACE1RENELANE
SCHEMBL8291409 1.00 BACE1 (0.40) BACE1RENELANE
SCHEMBL8291188 0.90 BACE1 (0.35) BACE1RENELANE
SCHEMBL8289402 0.90 BACE1 (0.35) BACE1RENELANE
SCHEMBL13685117 0.90 BACE1 (0.35) BACE1RENELANE
SCHEMBL12607836 0.90 BACE1 (0.35) BACE1RENELANE
SCHEMBL8290521 0.89 CYP3A4 (0.35) BACE1
SCHEMBL13684944 0.89 CYP3A4 (0.35) BACE1
SCHEMBL13684945 0.89 CYP3A4 (0.35) BACE1
SCHEMBL13685083 0.89 BACE1 (0.42) BACE1RENELANE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7592419-B2 Macrocyclic inhibitors of hepatitis C virus NS3-serine protease SCHERING CORPORATION (US) 2009-09-22 — — US disclosed
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