SCHEMBL4516048

SCHEMBL4516048

COc1cc(Nc2nc3ccccc3nc2-c2nc(OCCN(C)C)ccc2S(N)(=O)=O)cc(OC)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIK3CD O00329 4/20 0.48
PIK3CA P42336 3/20 0.46
PIK3CG P48736 9/20 0.43
PIK3CB P42338 2/20 0.43
TYMS P04818 2/20 0.40
DHFR P00374 1/20 0.40
MAPT P10636 2/20 0.36
ACVR1 Q04771 1/20 0.36
PIK3C2B O00750 1/20 0.36
PIK3C2G O75747 1/20 0.36
MELK Q14680 2/20 0.36
MTOR P42345 1/20 0.36
PRKDC P78527 1/20 0.36
RPTOR Q8N122 1/20 0.36
MLST8 Q9BVC4 1/20 0.36
KDM4E B2RXH2 1/20 0.35
MEN1 O00255 1/20 0.35
ALDH1A1 P00352 1/20 0.35
TNF P01375 1/20 0.35
LMNA P02545 1/20 0.35

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
SCHEMBL4635562 0.85 PIK3CD (0.47) PIK3CDPIK3CAPIK3CGPIK3CBTYMS
SCHEMBL4466147 0.83 PIK3CA (0.50) PIK3CDPIK3CAPIK3CGPIK3CBTYMS
SCHEMBL4847541 0.81 PIK3CA (0.52) PIK3CDPIK3CAPIK3CGPIK3CBTYMS
SCHEMBL27901625 0.80 PIK3CA (0.53) PIK3CDPIK3CAPIK3CGPIK3CBTYMS
SCHEMBL188760 0.77 PIK3CD (0.67) PIK3CDPIK3CAPIK3CGPIK3CBMAPT
SCHEMBL4636003 0.77 PIK3CA (0.56) PIK3CDPIK3CAPIK3CGPIK3CBTYMS
SCHEMBL14306601 0.74 PIK3CD (0.59) PIK3CDPIK3CAPIK3CGPIK3CBMAPT
SCHEMBL4489850 0.73 PIK3CD (0.49) PIK3CDPIK3CAPIK3CGPIK3CBTYMS
SCHEMBL27901724 0.72 PIK3CA (0.58) PIK3CDPIK3CAPIK3CGPIK3CBTYMS
SCHEMBL4539741 0.72 PIK3CA (0.48) PIK3CDPIK3CAPIK3CGPIK3CBTYMS

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-2056829-A2 USING PI3K AND MEK MODULATORS IN TREATMENTS OF CANCER Exelixis, Inc. (US) 2009-05-13 EP disclosed
WO-2008021389-A2 USING PI3K AND MEK MODULATORS IN TREATMENTS OF CANCER EXELIXIS, INC. (US) 2008-02-21 WO disclosed