SCHEMBL2596264

SCHEMBL2596264

COc1cc(CC(NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)C(=O)OC(C)(C)C)c(Cl)cc1[N+](=O)[O-]

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.47
LMNA P02545 2/20 0.47
ALDH1A1 P00352 2/20 0.47
SMN1; SMN2 Q16637 3/20 0.46
HTT P42858 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
CYP2C19 P33261 1/20 0.43
P2RX7 Q99572 1/20 0.40
SUV39H2 Q9H5I1 3/20 0.40
EPHX2 P34913 1/20 0.40
ITGA4 P13612 2/20 0.40
ITGB7 P26010 2/20 0.40
ALK Q9UM73 2/20 0.40
ABCB1 P08183 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
SCHEMBL14774797 0.94 ITGA4 (0.42) MAPTLMNAALDH1A1SMN1; SMN2HTT
SCHEMBL2593352 0.85 MAPT (0.49) MAPTLMNAALDH1A1SMN1; SMN2HTT
SCHEMBL14965496 0.82 EPHX2 (0.44) MAPTLMNASUV39H2EPHX2
SCHEMBL2593353 0.81 MAPT (0.51) MAPTLMNAALDH1A1SMN1; SMN2HTT
SCHEMBL2596258 0.78 LMNA (0.47) MAPTLMNAALDH1A1SMN1; SMN2HTT
SCHEMBL2589948 0.77 CHEK1 (0.63)
SCHEMBL2596237 0.76 ALDH1A1 (0.46) MAPTLMNAALDH1A1MEN1KMT2A
SCHEMBL29508963 0.75 MAPT (0.52) MAPTLMNAALDH1A1SMN1; SMN2MEN1
SCHEMBL22858566 0.75 MAPT (0.52) MAPTLMNAALDH1A1SMN1; SMN2MEN1
SCHEMBL310369 0.74 MAPT (0.65) MAPTLMNAALDH1A1MEN1KMT2A

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-2011141716-A2 PHARMACEUTICAL COMPOUNDS SENTINEL ONCOLOGY LIMITED (GB) 2011-11-17 WO disclosed