SCHEMBL12528544

SCHEMBL12528544

CC[C@@H]1CCCC2SCC[C@H](NC(=O)OC(C)(C)C)C(=O)N21

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ACE P12821 2/20 0.41
APP P05067 1/20 0.41
MME P08473 1/20 0.41
F2 P00734 1/20 0.38
F10 P00742 1/20 0.38
PRSS1 P07477 1/20 0.38
GAA P10253 1/20 0.37
KMT2A Q03164 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
BTK Q06187 1/20 0.35
NFKB1 P19838 1/20 0.33
NFKB2 Q00653 1/20 0.33
RELA Q04206 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
SCHEMBL17770883 1.00 ACE (0.41) ACEAPPMMEF2F10
SCHEMBL12527660 0.91 ACE (0.41) ACEAPPMMEF2F10
SCHEMBL17771381 0.89 ACE (0.39) ACEAPPMMEF2F10
SCHEMBL17770880 0.86 ACE (0.41) ACEAPPMMEF2F10
SCHEMBL12528418 0.86 ACE (0.41) ACEAPPMMEF2F10
SCHEMBL12494366 0.85 ACE (0.47) ACEAPPMME
SCHEMBL12495036 0.85 ACE (0.47) ACEAPPMME
SCHEMBL12528515 0.84 ACE (0.40) ACEAPPMMEF2F10
SCHEMBL12494246 0.83 ACE (0.55) ACEAPPMMEGAABTK
SCHEMBL12494970 0.83 ACE (0.55) ACEAPPMMEGAABTK

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-2012125622-A1 SUBSTITUTED ADIPIC ACID AMIDES AND USES THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2012-09-20 WO disclosed