SCHEMBL8540671

SCHEMBL8540671

O=C(CC(O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCN(C(=NC(=O)OCc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 1/20 0.36
DPP8 Q6V1X1 1/20 0.35
DPP9 Q86TI2 1/20 0.35
SIGMAR1 Q99720 2/20 0.34
EPHX2 P34913 1/20 0.32
CCR5 P51681 2/20 0.32
ENPP2 Q13822 2/20 0.31
CCR2 P41597 2/20 0.31
EPHX1 P07099 1/20 0.31
ALDH1A1 P00352 2/20 0.30
MEN1 O00255 1/20 0.30
MAPT P10636 1/20 0.30
KMT2A Q03164 1/20 0.30

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
SCHEMBL8095120 0.90 SIGMAR1 (0.38) HSD11B1DPP8DPP9SIGMAR1EPHX2
SCHEMBL8540343 0.89 HSD11B1 (0.36) HSD11B1DPP8DPP9SIGMAR1EPHX2
SCHEMBL8540340 0.89 HSD11B1 (0.36) HSD11B1DPP8DPP9SIGMAR1EPHX2
SCHEMBL8537617 0.89 HSD11B1 (0.36) HSD11B1DPP8DPP9SIGMAR1EPHX2
SCHEMBL8537616 0.89 HSD11B1 (0.36) HSD11B1DPP8DPP9SIGMAR1EPHX2
SCHEMBL8095227 0.88 HSD11B1 (0.40) HSD11B1DPP8DPP9SIGMAR1EPHX2
SCHEMBL8095063 0.88 HSD11B1 (0.40) HSD11B1DPP8DPP9SIGMAR1EPHX2
SCHEMBL8102914 0.88 DPP8 (0.37) DPP8DPP9CCR5ALDH1A1MAPT
SCHEMBL8102893 0.88 DPP8 (0.37) DPP8DPP9CCR5ALDH1A1MAPT
SCHEMBL8104555 0.85 HSD11B1 (0.44) HSD11B1DPP8DPP9SIGMAR1EPHX2

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
EP-0882728-A1 1-METHYLCARBAPENEM DERIVATIVES SANKYO COMPANY LIMITED (JP) 1998-12-09 EP disclosed