SCHEMBL630004

SCHEMBL630004

C[C@H](O)c1ccc(CC(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N(C)C)cc2)cc1

nearest known ligand 0.53

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.53
ITGB1 P05556 8/20 0.47
ITGA5 P08648 4/20 0.47
ITGA4 P13612 2/20 0.46
KCNQ1 P51787 1/20 0.45
HCRTR1 O43613 2/20 0.43
HCRTR2 O43614 2/20 0.43
BDKRB1 P46663 3/20 0.42
USP30 Q70CQ3 4/20 0.42
ITGAV P06756 3/20 0.41
BRD4 O60885 1/20 0.40

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
SCHEMBL13206972 1.00 POLB (0.53) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL8269061 1.00 POLB (0.53) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL629759 0.91 KCNQ1 (0.56) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL1383477 0.91 KCNQ1 (0.56) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL630614 0.90 POLB (0.44) POLBKCNQ1HCRTR1HCRTR2BDKRB1
SCHEMBL1383043 0.89 LMNA (0.53) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL630316 0.89 LMNA (0.53) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL13206969 0.89 LMNA (0.53) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL13206964 0.89 POLB (0.51) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL1383068 0.89 POLB (0.51) POLBITGB1ITGA5ITGA4KCNQ1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1778637-B1 FKBP-binding composition and pharmaceutical use thereof AVENTIS PHARMA INC (US) 2012-02-22 EP claimed
JP-4812758-B2 2011-11-09 JP claimed
EP-1778637-B1 FKBP-binding composition and pharmaceutical use thereof AVENTIS PHARMA INC (US) 2012-02-22 EP disclosed