SCHEMBL630055

SCHEMBL630055

COc1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNQ1 P51787 1/20 0.47
HCRTR1 O43613 2/20 0.45
HCRTR2 O43614 2/20 0.45
CCNC P24863 1/20 0.43
CDK8 P49336 1/20 0.43
MAPT P10636 4/20 0.43
ALDH1A1 P00352 2/20 0.43
GAA P10253 2/20 0.43
KDM4E B2RXH2 1/20 0.43
ALOX15 P16050 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
POLB P06746 1/20 0.43
LMNA P02545 3/20 0.42
SMN1; SMN2 Q16637 3/20 0.42
CSF1R P07333 1/20 0.41
DAPK1 P53355 1/20 0.41
HSD17B10 Q99714 1/20 0.40
KMT2A Q03164 2/20 0.40
RAF1 P04049 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
SCHEMBL630231 0.94 EPHX2 (0.44) MAPTALDH1A1GAAKDM4EL3MBTL1
SCHEMBL630495 0.93 POLB (0.44) KCNQ1MAPTALDH1A1GAAKDM4E
SCHEMBL631414 0.92 POLB (0.42) KCNQ1MAPTALDH1A1GAAKDM4E
SCHEMBL630210 0.91 KCNQ1 (0.54) KCNQ1HCRTR1HCRTR2CCNCCDK8
SCHEMBL630680 0.89 KCNQ1 (0.48) KCNQ1HCRTR1HCRTR2MAPTALDH1A1
SCHEMBL631050 0.88 KCNQ1 (0.47) KCNQ1HCRTR1HCRTR2MAPTALDH1A1
SCHEMBL630823 0.84 KCNQ1 (0.49) KCNQ1HCRTR1HCRTR2MAPTALDH1A1
SCHEMBL1380078 0.84 POLB (0.53) KCNQ1HCRTR1HCRTR2MAPTALDH1A1
SCHEMBL630103 0.84 POLB (0.53) KCNQ1HCRTR1HCRTR2MAPTALDH1A1
SCHEMBL630671 0.84 POLB (0.46) KCNQ1HCRTR1HCRTR2MAPTALDH1A1

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