SCHEMBL22010705

SCHEMBL22010705

COSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(C(=O)OC(C)(C)C)C2

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 6/20 0.45
SIGMAR1 Q99720 6/20 0.45
TLR9 Q9NR96 4/20 0.43
TLR7 Q9NYK1 2/20 0.43
MTOR P42345 2/20 0.43
PARP1 P09874 2/20 0.42
ACHE P22303 1/20 0.42
P2RX3 P56373 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
TNKS2 Q9H2K2 1/20 0.40
PARP2 Q9UGN5 1/20 0.40
BACE1 P56817 1/20 0.39
PTGDR2 Q9Y5Y4 1/20 0.39

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
SCHEMBL19616489 0.92 TMEM97 (0.46) TMEM97SIGMAR1TLR9TLR7MTOR
SCHEMBL19637801 0.90 TMEM97 (0.45) TMEM97SIGMAR1TLR9TLR7MTOR
SCHEMBL30421626 0.87 TLR9 (0.43) TMEM97SIGMAR1TLR9TLR7MTOR
SCHEMBL19616716 0.86 TMEM97 (0.47) TMEM97SIGMAR1TLR9TLR7MTOR
SCHEMBL19617028 0.84 GPR119 (0.45) TMEM97SIGMAR1TLR9TLR7MTOR
SCHEMBL20975106 0.84 TMEM97 (0.45) TMEM97SIGMAR1TLR9TLR7MTOR
SCHEMBL19617024 0.83 TMEM97 (0.51) TMEM97SIGMAR1TLR9TLR7PARP1
SCHEMBL22479711 0.82 MTOR (0.42) TMEM97SIGMAR1TLR9TLR7MTOR
SCHEMBL21315070 0.82 TMEM97 (0.45) TMEM97SIGMAR1MTORMEN1KMT2A
SCHEMBL30679823 0.81 TMEM97 (0.47) TMEM97SIGMAR1TLR9TLR7PARP1

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-2020101736-A1 KRAS G12C INHIBITORS Mirati Therapeutics, Inc. (US) 2020-05-22 WO disclosed