SCHEMBL4489850

SCHEMBL4489850

COc1cc(Nc2nc3ccccc3nc2-c2c(NC(=O)NCCN(C)C)cccc2S(N)(=O)=O)cc(OC)c1

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PIK3CD O00329 4/20 0.49
PIK3CA P42336 3/20 0.41
PIK3CG P48736 7/20 0.39
PIK3CB P42338 2/20 0.39
DHFR P00374 1/20 0.38
TYMS P04818 1/20 0.38
ATM Q13315 3/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
MTOR P42345 1/20 0.37
PRKDC P78527 1/20 0.37
RPTOR Q8N122 1/20 0.37
MLST8 Q9BVC4 1/20 0.37
CA2 P00918 2/20 0.37
CA7 P43166 2/20 0.37
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA9 Q16790 1/20 0.37
CA4 P22748 1/20 0.37

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
SCHEMBL4561729 0.86 PIK3CA (0.48) PIK3CDPIK3CAPIK3CGPIK3CBDHFR
SCHEMBL4635464 0.79 PIK3CA (0.48) PIK3CDPIK3CAPIK3CGPIK3CBDHFR
SCHEMBL4635562 0.76 PIK3CD (0.47) PIK3CDPIK3CAPIK3CGPIK3CBDHFR
SCHEMBL189523 0.76 PIK3CD (0.70) PIK3CDPIK3CAPIK3CGPIK3CBMEN1
SCHEMBL4341736 0.74 TYMS (0.52) PIK3CDPIK3CAPIK3CGPIK3CBDHFR
SCHEMBL4516048 0.73 PIK3CD (0.48) PIK3CDPIK3CAPIK3CGPIK3CBDHFR
SCHEMBL4636003 0.73 PIK3CA (0.56) PIK3CDPIK3CAPIK3CGPIK3CBDHFR
SCHEMBL27901625 0.71 PIK3CA (0.53) PIK3CDPIK3CAPIK3CGPIK3CBDHFR
SCHEMBL4466147 0.71 PIK3CA (0.50) PIK3CDPIK3CAPIK3CGPIK3CBDHFR
SCHEMBL4519093 0.71 PIK3CG (0.55) PIK3CDPIK3CAPIK3CGPIK3CBDHFR

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