SCHEMBL8095140

SCHEMBL8095140

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

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.38
ALDH1A1 P00352 5/20 0.36
SMN1; SMN2 Q16637 2/20 0.35
PKM P14618 1/20 0.35
HTT P42858 1/20 0.35
CCR2 P41597 5/20 0.35
MAPK1 P28482 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
MAPT P10636 3/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
DPP8 Q6V1X1 1/20 0.32
DPP9 Q86TI2 1/20 0.32
EPHX2 P34913 1/20 0.32
RAB9A P51151 1/20 0.32
KCNJ1 P48048 1/20 0.32
KCNH2 Q12809 1/20 0.32

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
SCHEMBL8095133 1.00 GAA (0.38) GAAALDH1A1SMN1; SMN2PKMHTT
SCHEMBL7458366 0.93 ALDH1A1 (0.36) GAAALDH1A1SMN1; SMN2PKMHTT
SCHEMBL7458362 0.93 ALDH1A1 (0.36) GAAALDH1A1SMN1; SMN2PKMHTT
SCHEMBL5670549 0.89 CCR2 (0.36) GAAALDH1A1CCR2MAPTMEN1
SCHEMBL5670546 0.89 CCR2 (0.36) GAAALDH1A1CCR2MAPTMEN1
SCHEMBL7457425 0.88 GAA (0.37) GAAALDH1A1SMN1; SMN2PKMHTT
SCHEMBL7457444 0.88 GAA (0.37) GAAALDH1A1SMN1; SMN2PKMHTT
SCHEMBL8102812 0.87 CCR2 (0.38) GAAALDH1A1CCR2MAPTMEN1
SCHEMBL8102807 0.87 CCR2 (0.38) GAAALDH1A1CCR2MAPTMEN1
SCHEMBL7458363 0.86 ALDH1A1 (0.36) GAAALDH1A1SMN1; SMN2PKMHTT

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