SCHEMBL8092747

SCHEMBL8092747

C[C@H]1COCCN1c1cc(C[S+](C)[O-])nc(-c2ccc(N)cc2)n1

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 9/20 0.51
MTOR P42345 8/20 0.51
PIK3CD O00329 5/20 0.51
ATR Q13535 9/20 0.46
PDCD1 Q15116 9/20 0.46
CD274 Q9NZQ7 9/20 0.46
CHEK1 O14757 8/20 0.46
ATRIP Q8WXE1 8/20 0.46
PDPK1 O15530 2/20 0.42
ROCK1 Q13464 2/20 0.42
AURKB Q96GD4 2/20 0.42
AURKA O14965 1/20 0.42
ATM Q13315 1/20 0.42

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
SCHEMBL8218779 0.88 PIK3CA (0.49) PIK3CAMTORPIK3CDATRPDCD1
SCHEMBL11926784 0.88 PIK3CA (0.49) PIK3CAMTORPIK3CDATRPDCD1
SCHEMBL3598683 0.85 PIK3CA (0.56) PIK3CAMTORPIK3CDATRPDCD1
SCHEMBL3723251 0.84 PDCD1 (0.56) PIK3CAMTORPIK3CDATRPDCD1
SCHEMBL3723256 0.84 PDCD1 (0.56) PIK3CAMTORPIK3CDATRPDCD1
SCHEMBL8213592 0.84 MTOR (0.54) PIK3CAMTORPIK3CDATR
SCHEMBL739897 0.82 PIK3CA (0.72) PIK3CAMTORPIK3CDATRPDCD1
SCHEMBL8215015 0.81 PIK3CA (0.75) PIK3CAMTORPIK3CD
SCHEMBL3593430 0.81 PIK3CA (0.63) PIK3CAMTORPIK3CDATRPDCD1
SCHEMBL11925340 0.81 PIK3CA (0.49) PIK3CAMTORPIK3CDATRPDCD1

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
WO-2009007750-A1 MORPHOLINO PYRIMIDINE DERIVATIVES USED IN DISEASES LINKED TO MTOR KINASE AND/OR PI3K ASTRAZENECA AB (SE) 2009-01-15 WO disclosed