SCHEMBL13465337

SCHEMBL13465337

CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(OCCF)cc1)C(=O)O)n1cc(COc2ccc3nc(S)sc3c2)nn1

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
FOLH1 Q04609 2/20 0.40
MME P08473 6/20 0.39
ACE P12821 6/20 0.39
CPA1 P15085 6/20 0.39
ACE2 Q9BYF1 6/20 0.39
ITGB3 P05106 5/20 0.38
ITGA2B P08514 5/20 0.38
ITGB1 P05556 2/20 0.36
ITGA4 P13612 1/20 0.36
LDHA P00338 1/20 0.35
ITGA5 P08648 1/20 0.35
CYP3A4 P08684 1/20 0.35
KCNH2 Q12809 1/20 0.35
PPARA Q07869 1/20 0.34

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
SCHEMBL13464209 0.94 ITGB3 (0.40) FOLH1MMEACECPA1ACE2
SCHEMBL13012331 0.89 CA2 (0.44)
SCHEMBL3743235 0.89 CA2 (0.44)
SCHEMBL3743239 0.89 CA2 (0.44)
SCHEMBL3747545 0.89 CA2 (0.44)
SCHEMBL13012926 0.89 CA2 (0.44)
SCHEMBL29390736 0.89 CA2 (0.44)
SCHEMBL13078157 0.85 MME (0.35) MMEACECPA1ACE2ITGB3
SCHEMBL13012911 0.84 CA2 (0.51)
SCHEMBL3743238 0.84 CA2 (0.51)

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-2511006-A2 System, device and method for preparing tracers and transferring materials during radiosynthesis Siemens Medical Solutions USA, Inc. (US) 2012-10-17 EP disclosed