SCHEMBL12808446

SCHEMBL12808446

CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCN)NC(=O)[C@@H]2CCCN2C1=O

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ F2 P00734 1/20 0.36
▸ F10 P00742 1/20 0.36
▸ PRSS1 P07477 1/20 0.36
▸ PLG P00747 1/20 0.35
▸ ADRB3 P13945 1/20 0.35
▸ ADRA2B P18089 1/20 0.35
▸ ADRA2C P18825 1/20 0.35
▸ CYP3A4 P08684 2/20 0.32
▸ GAA P10253 1/20 0.31
▸ XIAP P98170 2/20 0.30
▸ BIRC3 Q13489 2/20 0.30
▸ BIRC2 Q13490 2/20 0.30
▸ BACE1 P56817 1/20 0.30

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
SCHEMBL11984182 0.92 ADRB3 (0.35) F2F10PRSS1PLGADRB3
SCHEMBL11984046 0.92 ADRB3 (0.35) F2F10PRSS1PLGADRB3
SCHEMBL13059755 0.92 F2 (0.36) F2F10PRSS1PLGADRB3
SCHEMBL13818327 0.92 F2 (0.36) F2F10PRSS1PLGADRB3
SCHEMBL11984057 0.92 F2 (0.36) F2F10PRSS1PLGADRB3
SCHEMBL11984064 0.91 F2 (0.36) F2F10PRSS1PLGADRB3
SCHEMBL11984183 0.91 ADRB3 (0.38) F2F10PRSS1PLGADRB3
SCHEMBL12808401 0.91 ADRB3 (0.36) F2F10PRSS1ADRB3ADRA2B
SCHEMBL11984181 0.90 ADRB3 (0.36) F2F10PRSS1ADRB3ADRA2B
SCHEMBL8237405 0.90 F2 (0.39) F2F10PRSS1ADRB3ADRA2B

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
EP-2305697-A2 Macrocyclic inhibitors of Hepatitis C virus replication Intermune, Inc. (US) 2011-04-06 — — EP disclosed
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