SCHEMBL631058

SCHEMBL631058

C[C@H](O)c1ccc(CC(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.51
ITGB1 P05556 5/20 0.45
ITGA5 P08648 3/20 0.45
ITGA4 P13612 2/20 0.44
KCNQ1 P51787 1/20 0.43
GAA P10253 2/20 0.41
LMNA P02545 1/20 0.41
HCRTR1 O43613 1/20 0.41
HCRTR2 O43614 1/20 0.41
BDKRB1 P46663 3/20 0.41
ITGAV P06756 1/20 0.40
USP30 Q70CQ3 4/20 0.40
KMT2A Q03164 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
MEN1 O00255 1/20 0.40
MAPT P10636 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
ALDH1A1 P00352 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
SCHEMBL13206964 1.00 POLB (0.51) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL1383068 1.00 POLB (0.51) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL630103 0.93 POLB (0.53) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL1380078 0.93 POLB (0.53) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL1381295 0.92 POLB (0.54) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL631349 0.92 POLB (0.54) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL630024 0.92 POLB (0.54) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL630210 0.91 KCNQ1 (0.54) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL1382352 0.91 POLB (0.51) POLBITGB1ITGA5ITGA4KCNQ1
SCHEMBL631414 0.90 POLB (0.42) POLBKCNQ1GAALMNABDKRB1

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 2 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
EP-1778637-B1 FKBP-binding composition and pharmaceutical use thereof AVENTIS PHARMA INC (US) 2012-02-22 EP disclosed