SCHEMBL8104565

SCHEMBL8104565

COc1ccc(CS[C@H]2C[C@@H](C(O)CC(=O)N3CC[C@H](NC(=O)OCc4ccc([N+](=O)[O-])cc4)C3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 4/20 0.41
PKM P14618 2/20 0.41
HTT P42858 1/20 0.41
ALDH1A1 P00352 4/20 0.38
HSD11B1 P28845 1/20 0.38
MAPT P10636 2/20 0.36
GAA P10253 1/20 0.36
DPP8 Q6V1X1 1/20 0.35
DPP9 Q86TI2 1/20 0.35
MAPK1 P28482 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
GRIN2B Q13224 1/20 0.35
HTRA1 Q92743 1/20 0.34
SLC6A2 P23975 1/20 0.33
SLC6A4 P31645 1/20 0.33
SLC6A3 Q01959 1/20 0.33
EPHX2 P34913 1/20 0.33

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
SCHEMBL8535538 1.00 SMN1; SMN2 (0.41) SMN1; SMN2PKMHTTALDH1A1HSD11B1
SCHEMBL8110563 0.89 PKM (0.44) SMN1; SMN2PKMHTTALDH1A1HSD11B1
SCHEMBL8104450 0.88 SMN1; SMN2 (0.43) SMN1; SMN2PKMHTTALDH1A1HSD11B1
SCHEMBL8436042 0.87 SMN1; SMN2 (0.45) SMN1; SMN2PKMHTTALDH1A1HSD11B1
SCHEMBL8435157 0.87 SMN1; SMN2 (0.45) SMN1; SMN2PKMHTTALDH1A1HSD11B1
SCHEMBL8104449 0.86 ALDH1A1 (0.37) SMN1; SMN2ALDH1A1MAPTGAAGRIN2B
SCHEMBL8104555 0.84 HSD11B1 (0.44) SMN1; SMN2PKMHTTALDH1A1HSD11B1
SCHEMBL8095391 0.84 HSD11B1 (0.44) SMN1; SMN2PKMHTTALDH1A1HSD11B1
SCHEMBL8104700 0.84 HSD11B1 (0.44) SMN1; SMN2PKMHTTALDH1A1HSD11B1
SCHEMBL8102742 0.84 HSD11B1 (0.44) SMN1; SMN2PKMHTTALDH1A1HSD11B1

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
US-6090802-A BACTERICIDE SANKYO COMPANY, LIMITED (JP) 2000-07-18 US disclosed