SCHEMBL8094862

SCHEMBL8094862

COc1ccc(CS[C@@H]2CN[C@H](C(=O)N3CC[C@H](NC(=O)[C@@H]4C[C@@H](OC(=O)OCc5ccc([N+](=O)[O-])cc5)CN4C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)C2)cc1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.36
GAA P10253 1/20 0.34
GRIN2B Q13224 1/20 0.34
MAPK1 P28482 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
MAPT P10636 2/20 0.32
PKM P14618 1/20 0.32
HTT P42858 1/20 0.32
MMP1 P03956 1/20 0.31
MMP2 P08253 1/20 0.31
MMP3 P08254 1/20 0.31
MMP7 P09237 1/20 0.31
MMP9 P14780 1/20 0.31
MMP8 P22894 1/20 0.31
DPP4 P27487 1/20 0.31
NPFFR1 Q9GZQ6 1/20 0.31
NPFFR2 Q9Y5X5 1/20 0.31
MCL1 Q07820 3/20 0.31
LMNA P02545 1/20 0.31

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
SCHEMBL8104645 0.91 ALDH1A1 (0.40) ALDH1A1GAAGRIN2BMAPK1L3MBTL1
SCHEMBL8094967 0.85 DPP4 (0.35) ALDH1A1MAPTDPP4
SCHEMBL8438096 0.84 ALDH1A1 (0.44) ALDH1A1GAAGRIN2BMAPK1L3MBTL1
SCHEMBL8438094 0.84 ALDH1A1 (0.44) ALDH1A1GAAGRIN2BMAPK1L3MBTL1
SCHEMBL7458108 0.81 ALDH1A1 (0.42) ALDH1A1GAAGRIN2BMAPK1L3MBTL1
SCHEMBL7458116 0.81 ALDH1A1 (0.42) ALDH1A1GAAGRIN2BMAPK1L3MBTL1
SCHEMBL8094981 0.81 ALDH1A1 (0.40) ALDH1A1GAAGRIN2BMAPK1L3MBTL1
SCHEMBL8435168 0.81 ALDH1A1 (0.43) ALDH1A1GAAGRIN2BMAPK1L3MBTL1
SCHEMBL8435165 0.81 ALDH1A1 (0.43) ALDH1A1GAAGRIN2BMAPK1L3MBTL1
SCHEMBL8438566 0.80 ALDH1A1 (0.41) ALDH1A1GAAGRIN2BMAPK1L3MBTL1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6090802-A BACTERICIDE SANKYO COMPANY, LIMITED (JP) 2000-07-18 US disclosed
EP-0882728-A1 1-METHYLCARBAPENEM DERIVATIVES SANKYO COMPANY LIMITED (JP) 1998-12-09 EP disclosed