SCHEMBL8537814

SCHEMBL8537814

O=C(N=CN[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.35
DPP8 Q6V1X1 1/20 0.34
DPP9 Q86TI2 1/20 0.34
ATM Q13315 1/20 0.34
CCR5 P51681 2/20 0.34
BCHE P06276 1/20 0.33
ACHE P22303 1/20 0.33
BACE1 P56817 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
ALDH1A1 P00352 1/20 0.33
LMNA P02545 1/20 0.33
F13A1 P00488 1/20 0.33
TGM2 P21980 1/20 0.33
TGM1 P22735 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
SCHEMBL8540397 1.00 SIGMAR1 (0.35) SIGMAR1DPP8DPP9ATMCCR5
SCHEMBL9574226 0.93 ATM (0.36) DPP8DPP9ATMTDP1ALDH1A1
SCHEMBL8537657 0.91 DPP8 (0.33) SIGMAR1DPP8DPP9ATMBCHE
SCHEMBL8542381 0.90 SIGMAR1 (0.35) SIGMAR1DPP8DPP9ATMBCHE
SCHEMBL8539867 0.89 SIGMAR1 (0.35) SIGMAR1DPP8DPP9ATMBCHE
SCHEMBL8436720 0.86 HSD11B1 (0.45) SIGMAR1DPP8DPP9TDP1ALDH1A1
SCHEMBL22406792 0.86 HSD11B1 (0.45) SIGMAR1DPP8DPP9TDP1ALDH1A1
SCHEMBL28804784 0.86 HSD11B1 (0.45) SIGMAR1DPP8DPP9TDP1ALDH1A1
SCHEMBL8436718 0.86 HSD11B1 (0.45) SIGMAR1DPP8DPP9TDP1ALDH1A1
SCHEMBL8441215 0.86 HSD11B1 (0.45) SIGMAR1DPP8DPP9TDP1ALDH1A1

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
EP-0518558-B1 1-Methylcarbapenem derivatives, their preparation and their use as antibiotics SANKYO CO (JP) 1998-09-02 EP disclosed
EP-0518558-A1 1-Methylcarbapenem derivatives, their preparation and their use as antibiotics Sankyo Company Limited (JP) 1992-12-16 EP disclosed