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SCHEMBL13685396

SCHEMBL13685396

C=CCNC(=O)C(O)[C@@H]1CCCCNC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ADAM17 P78536 12/20 0.37
▸ BACE1 P56817 3/20 0.34
▸ MMP9 P14780 2/20 0.32
▸ MMP1 P03956 1/20 0.32
▸ MMP2 P08253 1/20 0.32
▸ MMP3 P08254 1/20 0.32
▸ MMP7 P09237 1/20 0.32
▸ MMP8 P22894 1/20 0.32
▸ MMP13 P45452 1/20 0.32
▸ MMP14 P50281 1/20 0.32
▸ MMP15 P51511 1/20 0.32
▸ MMP16 P51512 1/20 0.32
▸ CCR2 P41597 1/20 0.32
▸ CTSD P07339 1/20 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
SCHEMBL13685392 0.92 ADAM17 (0.34) ADAM17BACE1
SCHEMBL8050873 0.91 BACE1 (0.38) BACE1CTSD
SCHEMBL8291324 0.91 BACE1 (0.38) BACE1CTSD
SCHEMBL12607874 0.90 ADAM17 (0.37) ADAM17MMP9MMP1MMP2MMP3
SCHEMBL8035850 0.88 ADAM17 (0.37) ADAM17BACE1MMP9MMP1MMP2
SCHEMBL13685390 0.87 ADAM17 (0.34) ADAM17BACE1MMP9CCR2
SCHEMBL8290344 0.86 CTSD (0.41) BACE1CTSD
SCHEMBL13685473 0.84 ADAM17 (0.35) ADAM17MMP9MMP1MMP2MMP3
SCHEMBL13685460 0.84 ADAM17 (0.38) ADAM17MMP9MMP1MMP2MMP3
SCHEMBL8290718 0.82 BACE1 (0.33) BACE1CTSD

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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