SCHEMBL5753443

SCHEMBL5753443

O=C(NCC(NC(=O)[C@@H]1CSCN1)C(Cc1ccc([N+](=O)[O-])cc1)SCC1CCCCC1)c1ccccc1O

nearest known ligand 0.34

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 1/20 0.33
EPHX1 P07099 2/20 0.33
MMP2 P08253 2/20 0.32
ALDH1A1 P00352 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
CACNA1G O43497 1/20 0.32
KDM4E B2RXH2 1/20 0.31
LMNA P02545 1/20 0.31
MAPT P10636 1/20 0.31
HTT P42858 1/20 0.31
DDOST P39656 1/20 0.31
POLB P06746 1/20 0.31
KCNMA1 Q12791 2/20 0.31

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
SCHEMBL5754267 0.88 L3MBTL1 (0.32) GSK3BEPHX1ALDH1A1L3MBTL1CACNA1G
SCHEMBL5752525 0.88 BACE1 (0.32) ALDH1A1L3MBTL1KDM4ELMNAMAPT
SCHEMBL5755208 0.88 CACNA1B (0.36) ALDH1A1KDM4ELMNAMAPTHTT
SCHEMBL5754339 0.88 ALDH1A1 (0.35) MMP2ALDH1A1POLB
SCHEMBL5757143 0.88 ALDH1A1 (0.35) MMP2ALDH1A1POLB
SCHEMBL5755568 0.87 CACNA1B (0.35) EPHX1ALDH1A1L3MBTL1KDM4ELMNA
SCHEMBL5755092 0.87 EPHX1 (0.32) GSK3BEPHX1ALDH1A1L3MBTL1KDM4E
SCHEMBL5756531 0.86 HTR2C (0.40)
SCHEMBL5754373 0.85 MAPT (0.32) ALDH1A1KDM4ELMNAMAPTHTT
SCHEMBL5757142 0.84 ALDH1A1 (0.42) EPHX1ALDH1A1L3MBTL1MAPTHTT

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