SCHEMBL6468057

SCHEMBL6468057

COc1ccc(CNc2cc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)cc(-c3nnc(C(C)(Cc4ccccc4)NC(=O)OC(C)(C)C)o3)n2)cc1

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
VCP P55072 2/20 0.35
KCNQ1 P51787 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.34
CPT1A P50416 3/20 0.34
TRPV1 Q8NER1 2/20 0.32
TLR9 Q9NR96 1/20 0.32
CPT2 P23786 2/20 0.32
CPT1B Q92523 1/20 0.32
KLK5 Q9Y337 1/20 0.32
PDE2A O00408 1/20 0.32
PIK3CA P42336 1/20 0.32
PIK3CB P42338 1/20 0.32
SCD5 Q86SK9 2/20 0.32
HCRTR1 O43613 1/20 0.32
HCRTR2 O43614 1/20 0.32
SCD O00767 1/20 0.32

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
SCHEMBL2726296 0.95 KCNQ1 (0.36) VCPKCNQ1SMN1; SMN2CPT1ATRPV1
SCHEMBL6466798 0.91 SMN1; SMN2 (0.35) SMN1; SMN2CPT1ATRPV1CPT2CPT1B
SCHEMBL6468069 0.91 SMN1; SMN2 (0.35) SMN1; SMN2CPT1ATRPV1CPT2CPT1B
SCHEMBL6467237 0.89 SMN1; SMN2 (0.35) SMN1; SMN2CPT1ATRPV1CPT2KLK5
SCHEMBL6467725 0.89 SMN1; SMN2 (0.36) KCNQ1SMN1; SMN2CPT1ATRPV1CPT2
SCHEMBL6466775 0.89 ACACB (0.40) SMN1; SMN2CPT1ATRPV1CPT2CPT1B
SCHEMBL6467607 0.88 SMN1; SMN2 (0.37) SMN1; SMN2CPT1ATRPV1CPT2KLK5
SCHEMBL6466318 0.88 SMN1; SMN2 (0.37) SMN1; SMN2CPT1ATRPV1CPT2KLK5
SCHEMBL6466750 0.87 SMN1; SMN2 (0.37) SMN1; SMN2CPT1ATRPV1CPT2CPT1B
SCHEMBL6467618 0.87 SMN1; SMN2 (0.37) SMN1; SMN2CPT1ATRPV1CPT2CPT1B

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
WO-2012054510-A1 OXADIAZOLE COMPOUNDS WHICH INHIBIT BETA-SECRETASE ACTIVITY AND METHODS OF USE THEREOF COMENTIS, INC. (US) 2012-04-26 WO disclosed