Sugi Predict

Sugi Predict / Compounds / SCHEMBL7448989

SCHEMBL7448989

SCHEMBL7448989

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

nearest known ligand 0.33

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 2/20 0.32
▸ CCR5 P51681 3/20 0.32
▸ EPHX2 P34913 1/20 0.31
▸ HSD11B1 P28845 1/20 0.30
▸ ENPP2 Q13822 2/20 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
SCHEMBL7451770 0.95 PKM (0.31) CCR5
SCHEMBL7561889 0.95 PKM (0.31) CCR5
SCHEMBL8102845 0.94 SIGMAR1 (0.34) SIGMAR1EPHX2
SCHEMBL7453536 0.91 SIGMAR1 (0.33) SIGMAR1CCR5EPHX2HSD11B1ENPP2
SCHEMBL8448824 0.89 NR1D1 (0.34) CCR5
SCHEMBL7458781 0.88 ALDH1A1 (0.34) CCR5
SCHEMBL7461120 0.88 CCR5 (0.33) CCR5
SCHEMBL7453683 0.87 SIGMAR1 (0.35) SIGMAR1CCR5EPHX2ENPP2
SCHEMBL7448980 0.87 CCR5 (0.33) SIGMAR1CCR5EPHX2HSD11B1ENPP2
SCHEMBL7448985 0.87 CCR5 (0.33) SIGMAR1CCR5EPHX2HSD11B1ENPP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0882728-B1 1-METHYLCARBAPENEM DERIVATIVES SANKYO CO (JP) 2002-09-04 — — EP disclosed
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