SCHEMBL630680

SCHEMBL630680

COc1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N(C)C)cc2)cc1

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KCNQ1 P51787 2/20 0.48
HCRTR1 O43613 3/20 0.46
HCRTR2 O43614 3/20 0.46
POLB P06746 1/20 0.44
KMT2A Q03164 1/20 0.41
BDKRB1 P46663 4/20 0.41
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
CTSS P25774 2/20 0.39
USP30 Q70CQ3 1/20 0.39
KDM4E B2RXH2 1/20 0.38
ALDH1A1 P00352 1/20 0.38
GAA P10253 1/20 0.38
MAPT P10636 1/20 0.38
ALOX15 P16050 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
CTSL P07711 1/20 0.38
MMP1 P03956 1/20 0.38

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
SCHEMBL630614 0.92 POLB (0.44) KCNQ1HCRTR1HCRTR2POLBKMT2A
SCHEMBL629759 0.90 KCNQ1 (0.56) KCNQ1HCRTR1HCRTR2POLBKMT2A
SCHEMBL1383477 0.90 KCNQ1 (0.56) KCNQ1HCRTR1HCRTR2POLBKMT2A
SCHEMBL630055 0.89 KCNQ1 (0.47) KCNQ1HCRTR1HCRTR2POLBKMT2A
SCHEMBL630823 0.86 KCNQ1 (0.49) KCNQ1HCRTR1HCRTR2POLBBDKRB1
SCHEMBL630671 0.85 POLB (0.46) KCNQ1HCRTR1HCRTR2POLBKMT2A
SCHEMBL631181 0.85 LMNA (0.44) KCNQ1HCRTR1HCRTR2POLBKMT2A
SCHEMBL631050 0.84 KCNQ1 (0.47) KCNQ1HCRTR1HCRTR2KMT2ABDKRB1
SCHEMBL631034 0.83 KCNQ1 (0.44) KCNQ1HCRTR1HCRTR2POLBKMT2A
SCHEMBL630231 0.83 EPHX2 (0.44) POLBKMT2ABDKRB1KDM4EALDH1A1

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