SCHEMBL630823

SCHEMBL630823

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

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KCNQ1 P51787 2/20 0.49
HCRTR1 O43613 2/20 0.45
HCRTR2 O43614 2/20 0.45
BDKRB1 P46663 11/20 0.41
GAA P10253 2/20 0.40
MAPT P10636 2/20 0.40
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
ALOX15 P16050 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
POLB P06746 1/20 0.40
LMNA P02545 1/20 0.39
TSHR P16473 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
HTRA1 Q92743 1/20 0.39

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
SCHEMBL630219 0.89 KCNQ1 (0.58) KCNQ1HCRTR1HCRTR2BDKRB1POLB
SCHEMBL631050 0.87 KCNQ1 (0.47) KCNQ1HCRTR1HCRTR2BDKRB1GAA
SCHEMBL630680 0.86 KCNQ1 (0.48) KCNQ1HCRTR1HCRTR2BDKRB1GAA
SCHEMBL629908 0.85 KCNQ1 (0.46) KCNQ1HCRTR1HCRTR2BDKRB1GAA
SCHEMBL631034 0.84 KCNQ1 (0.44) KCNQ1HCRTR1HCRTR2BDKRB1POLB
SCHEMBL630055 0.84 KCNQ1 (0.47) KCNQ1HCRTR1HCRTR2BDKRB1GAA
SCHEMBL631253 0.81 BDKRB1 (0.42) KCNQ1BDKRB1POLB
SCHEMBL631454 0.80 BDKRB1 (0.45) KCNQ1BDKRB1GAALMNANPSR1
SCHEMBL630671 0.80 POLB (0.46) KCNQ1HCRTR1HCRTR2BDKRB1GAA
SCHEMBL629860 0.80 BDKRB1 (0.41) KCNQ1BDKRB1MAPTPOLBNPSR1

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