SCHEMBL16667455

SCHEMBL16667455

CN(C(=O)O)c1ccc(-c2nc(N3CCOCC3)nc3c2cnn3CS(C)(=O)=O)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTOR P42345 5/20 0.46
PIK3CA P42336 13/20 0.43
PIK3R1 P27986 2/20 0.43
MERTK Q12866 1/20 0.36
HDAC3 O15379 2/20 0.36
HDAC1 Q13547 2/20 0.36
HDAC2 Q92769 2/20 0.36
HDAC10 Q969S8 2/20 0.36
HDAC8 Q9BY41 2/20 0.36
HDAC6 Q9UBN7 2/20 0.36
HDAC4 P56524 1/20 0.36
HDAC7 Q8WUI4 1/20 0.36
HDAC11 Q96DB2 1/20 0.36
HDAC9 Q9UKV0 1/20 0.36
HDAC5 Q9UQL6 1/20 0.36
PIK3CD O00329 1/20 0.35
PIK3C2B O00750 1/20 0.35
PIK3CB P42338 1/20 0.35
PIK3CG P48736 1/20 0.35
ABL1 P00519 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
SCHEMBL16667477 0.86 PIK3CA (0.49) MTORPIK3CAPIK3R1HDAC3HDAC1
SCHEMBL1359915 0.82 MTOR (0.55) MTORPIK3CAPIK3R1PIK3CG
SCHEMBL11980028 0.72 PIK3CA (0.53) MTORPIK3CAPIK3R1PIK3CDPIK3C2B
SCHEMBL11908867 0.72 PIK3CA (0.51) MTORPIK3CAPIK3R1MERTKHDAC1
SCHEMBL11980020 0.71 PIK3CA (0.46) MTORPIK3CAPIK3R1HDAC1PIK3CD
SCHEMBL11908757 0.71 PIK3CA (0.49) MTORPIK3CAPIK3R1HDAC1PIK3CD
SCHEMBL16667575 0.71 MTOR (0.56) MTORPIK3CAPIK3R1PIK3CDPIK3CB
SCHEMBL11980068 0.71 PIK3CA (0.51) MTORPIK3CAPIK3R1PIK3CDPIK3C2B
SCHEMBL11980022 0.70 PIK3CA (0.49) MTORPIK3CAPIK3R1HDAC1PIK3CD
SCHEMBL11980065 0.70 PIK3CA (0.48) MTORPIK3CAPIK3R1HDAC1PIK3CD

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-2382207-B1 PI3K/MTOR KINASE INHIBITORS XCOVERY HOLDING CO LLC (US) 2015-04-29 EP claimed