SCHEMBL6853076

SCHEMBL6853076

O=[N+]([O-])c1ccc(NCCCCCNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]

nearest known ligand 0.55

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
GSTM2 P28161 1/20 0.55
PRSS1 P07477 4/20 0.51
KAT2B Q92831 8/20 0.47
THRB P10828 1/20 0.46
HPGD P15428 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
HCAR3 P49019 2/20 0.46
MAPT P10636 2/20 0.45
HRH3 Q9Y5N1 1/20 0.44
POLB P06746 1/20 0.43
PKM P14618 1/20 0.43

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
SCHEMBL8979378 0.92 HCAR3 (0.56) GSTM2PRSS1KAT2BTHRBHPGD
SCHEMBL7059270 0.89 HPGD (0.62) GSTM2PRSS1THRBHPGDL3MBTL1
SCHEMBL8979405 0.89 HPGD (0.62) GSTM2PRSS1THRBHPGDL3MBTL1
SCHEMBL8979398 0.86 THRB (0.48) GSTM2PRSS1KAT2BTHRBHPGD
SCHEMBL7061507 0.86 GSTM2 (0.43) GSTM2PRSS1KAT2BHCAR3MAPT
SCHEMBL8813201 0.85 HCAR3 (0.55) GSTM2KAT2BHCAR3MAPTPOLB
SCHEMBL6854742 0.80 FOLH1 (0.44) GSTM2PRSS1THRBHPGDL3MBTL1
SCHEMBL8720435 0.77 ALDH1A1 (0.52) THRBHPGDL3MBTL1HCAR3MAPT
SCHEMBL8869597 0.76 KAT2B (0.49) GSTM2PRSS1KAT2BTHRBHPGD
SCHEMBL8868809 0.75 HPGD (0.58) PRSS1KAT2BTHRBHPGDL3MBTL1

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
US-6780414-B2 METHODS OF IDENTIFYING BACTERIAL GENES THAT ARE INCOMPATIBLE WITH BACTERIAL PATHOGENICITY, AND THE USE OF SUCH GENES, SUCH AS CADA, TO REDUCE PATHOGENICITY IN A BACTERIA OR TO COMBAT PATHOGENIC BACTERIAL INFECTIONS HENRY M. JACKSON FOUNDATION FOR THE ADVANCEMENT OF MILITARY MEDICINE, INC. 2004-08-24 US disclosed
US-20020192225-A1 Methods of identifying bacterial genes that are incompatible with bacterial pathogenicity, and the use of such genes, such as cadA, to reduce pathogenicity in a bacteria or to combat pathogenic bacterial infections NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2002-12-19 US disclosed
US-6344201-B1 INHIBITORS OF E. COLI AND SHIGELLA ENTEROTOXINS; USED FOR DRUGS AND DNA VACCINES NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2002-02-05 US disclosed