SCHEMBL8094967

SCHEMBL8094967

O=C(OCc1ccc([N+](=O)[O-])cc1)O[C@@H]1C[C@@H](C(=O)N[C@H]2CCN(C(=O)[C@@H]3C[C@H](S)CN3)C2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 4/20 0.35
HSD11B1 P28845 1/20 0.33
CTSK P43235 2/20 0.31
TDP1 Q9NUW8 1/20 0.31
EPHX2 P34913 2/20 0.31
DPP8 Q6V1X1 2/20 0.31
DPP9 Q86TI2 2/20 0.31
CTSB P07858 1/20 0.31
CTSS P25774 1/20 0.31
SIGMAR1 Q99720 2/20 0.31
ALDH1A1 P00352 2/20 0.30
ATM Q13315 1/20 0.30
MAPT P10636 1/20 0.30
HPGD P15428 1/20 0.30
NPC1 O15118 1/20 0.30
RAB9A P51151 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
SCHEMBL8094862 0.85 ALDH1A1 (0.36) DPP4ALDH1A1MAPT
SCHEMBL8095366 0.83 MCL1 (0.40) HSD11B1ALDH1A1MAPT
SCHEMBL8438547 0.81 HSD11B1 (0.41) HSD11B1TDP1EPHX2DPP8DPP9
SCHEMBL8438145 0.81 HSD11B1 (0.41) HSD11B1TDP1EPHX2DPP8DPP9
SCHEMBL8438142 0.81 HSD11B1 (0.41) HSD11B1TDP1EPHX2DPP8DPP9
SCHEMBL8104455 0.80 HSD11B1 (0.37) HSD11B1TDP1EPHX2DPP8DPP9
SCHEMBL7455087 0.79 CTRB1 (0.42) CTSKCTSBCTSSALDH1A1MAPT
SCHEMBL8102832 0.79 CTRB1 (0.42) CTSKCTSBCTSSALDH1A1MAPT
SCHEMBL7455094 0.79 CTRB1 (0.42) CTSKCTSBCTSSALDH1A1MAPT
SCHEMBL8102837 0.79 CTRB1 (0.42) CTSKCTSBCTSSALDH1A1MAPT

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