SCHEMBL5755092

SCHEMBL5755092

O=C(NCC(NC(=O)[C@@H]1NCCS1)C(Cc1ccc([N+](=O)[O-])cc1)SCC1CCCCC1)c1ccccc1O

nearest known ligand 0.34

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
EPHX1 P07099 2/20 0.32
ALDH1A1 P00352 1/20 0.32
GAA P10253 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
CCR3 P51677 3/20 0.31
GSK3B P49841 1/20 0.31
KDM4E B2RXH2 1/20 0.31
LMNA P02545 1/20 0.31
MAPT P10636 1/20 0.31
HTT P42858 1/20 0.31
POLB P06746 1/20 0.31
KCNMA1 Q12791 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
SCHEMBL5753447 0.88 MEN1 (0.31) GAAL3MBTL1LMNAMAPT
SCHEMBL5757162 0.88 CACNA1B (0.34) ALDH1A1POLB
SCHEMBL5756478 0.88 CACNA1B (0.34) ALDH1A1POLB
SCHEMBL5754943 0.88 MEN1 (0.31) GAAL3MBTL1LMNAMAPT
SCHEMBL5753443 0.87 GSK3B (0.33) EPHX1ALDH1A1L3MBTL1GSK3BKDM4E
SCHEMBL5754267 0.84 L3MBTL1 (0.32) EPHX1ALDH1A1GAAL3MBTL1CCR3
SCHEMBL5757142 0.83 ALDH1A1 (0.42) EPHX1ALDH1A1GAAL3MBTL1CCR3
SCHEMBL5755568 0.83 CACNA1B (0.35) EPHX1ALDH1A1GAAL3MBTL1CCR3
SCHEMBL5759489 0.81 MCL1 (0.34) ALDH1A1L3MBTL1
SCHEMBL5755160 0.81 EPHX1 (0.33) EPHX1ALDH1A1L3MBTL1CCR3GSK3B

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-0997147-B1 AMINO ACID DERIVATIVES ONO PHARMACEUTICAL CO (JP) 2006-03-15 EP claimed