SCHEMBL631050

SCHEMBL631050

COc1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCOCC2)cc1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KCNQ1 P51787 1/20 0.47
HCRTR1 O43613 1/20 0.44
HCRTR2 O43614 1/20 0.44
KMT2A Q03164 1/20 0.43
BDKRB1 P46663 10/20 0.42
GAA P10253 2/20 0.41
ALDH1A1 P00352 2/20 0.41
KDM4E B2RXH2 1/20 0.41
MAPT P10636 1/20 0.41
ALOX15 P16050 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
TSHR P16473 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
SCHEMBL631253 0.93 BDKRB1 (0.42) KCNQ1BDKRB1
SCHEMBL631193 0.92 MEN1 (0.47) KCNQ1KMT2ABDKRB1
SCHEMBL630706 0.91 KCNQ1 (0.46) KCNQ1KMT2AGAAALDH1A1KDM4E
SCHEMBL630021 0.91 KCNQ1 (0.44) KCNQ1HCRTR1HCRTR2BDKRB1GAA
SCHEMBL630034 0.90 KCNQ1 (0.56) KCNQ1HCRTR1HCRTR2KMT2ABDKRB1
SCHEMBL1380661 0.90 KCNQ1 (0.56) KCNQ1HCRTR1HCRTR2KMT2ABDKRB1
SCHEMBL630055 0.88 KCNQ1 (0.47) KCNQ1HCRTR1HCRTR2KMT2ABDKRB1
SCHEMBL630823 0.87 KCNQ1 (0.49) KCNQ1HCRTR1HCRTR2BDKRB1GAA
SCHEMBL631454 0.85 BDKRB1 (0.45) KCNQ1BDKRB1GAA
SCHEMBL629860 0.85 BDKRB1 (0.41) KCNQ1BDKRB1MAPT

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