SCHEMBL8104645

SCHEMBL8104645

COc1ccc(CS[C@@H]2CN[C@H](C(=O)N3CC[C@H](NC(=O)[C@@H]4CCN4C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)C2)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.40
GAA P10253 1/20 0.36
MMP1 P03956 2/20 0.35
MMP3 P08254 2/20 0.35
MMP7 P09237 2/20 0.35
MMP9 P14780 2/20 0.35
MMP2 P08253 1/20 0.35
MMP8 P22894 1/20 0.35
MAPK1 P28482 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
GRIN2B Q13224 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
PKM P14618 1/20 0.35
HTT P42858 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
MAPT P10636 1/20 0.35
TP53 P04637 1/20 0.35
DPP4 P27487 1/20 0.34
MMP13 P45452 1/20 0.33
NPFFR1 Q9GZQ6 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
SCHEMBL8094862 0.91 ALDH1A1 (0.36) ALDH1A1GAAMMP1MMP3MMP7
SCHEMBL7458108 0.86 ALDH1A1 (0.42) ALDH1A1GAAMMP1MMP3MMP7
SCHEMBL7458116 0.86 ALDH1A1 (0.42) ALDH1A1GAAMMP1MMP3MMP7
SCHEMBL8438096 0.85 ALDH1A1 (0.44) ALDH1A1GAAMMP1MMP3MMP7
SCHEMBL8438094 0.85 ALDH1A1 (0.44) ALDH1A1GAAMMP1MMP3MMP7
SCHEMBL8094981 0.85 ALDH1A1 (0.40) ALDH1A1GAAMMP1MMP3MMP7
SCHEMBL8095066 0.84 ALDH1A1 (0.43) ALDH1A1GAAMAPK1L3MBTL1SMN1; SMN2
SCHEMBL8095064 0.84 ALDH1A1 (0.43) ALDH1A1GAAMAPK1L3MBTL1SMN1; SMN2
SCHEMBL8436042 0.83 SMN1; SMN2 (0.45) ALDH1A1GAAMMP1MMP3MMP7
SCHEMBL8435157 0.83 SMN1; SMN2 (0.45) ALDH1A1GAAMMP1MMP3MMP7

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