SCHEMBL5774555

SCHEMBL5774555

COC(=O)[C@@H](COCc1ccccc1)Nc1ccccc1[N+](=O)[O-]

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
SGMS2 Q8NHU3 1/20 0.47
ALDH1A1 P00352 2/20 0.46
RAB9A P51151 3/20 0.45
GAA P10253 1/20 0.45
NPC1 O15118 2/20 0.44
GSTP1 P09211 1/20 0.43
GSTM2 P28161 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 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
SCHEMBL28499572 0.87 AKR1C4 (0.43) ALDH1A1GSTP1GSTM2
SCHEMBL28499573 0.87 AKR1C4 (0.43) ALDH1A1GSTP1GSTM2
SCHEMBL5276860 0.85 ALDH1A1 (0.50) ALDH1A1RAB9AGAANPC1MEN1
SCHEMBL5276866 0.85 ALDH1A1 (0.50) ALDH1A1RAB9AGAANPC1MEN1
SCHEMBL9375784 0.81 ALDH1A1 (0.54) ALDH1A1RAB9AGAANPC1SMN1; SMN2
SCHEMBL9375780 0.81 ALDH1A1 (0.54) ALDH1A1RAB9AGAANPC1SMN1; SMN2
SCHEMBL14454666 0.81 ALDH1A1 (0.54) ALDH1A1RAB9AGAANPC1SMN1; SMN2
SCHEMBL14933701 0.80 MAPK1 (0.49) ALDH1A1RAB9AGAANPC1SMN1; SMN2
SCHEMBL6703265 0.79 ALDH1A1 (0.51) ALDH1A1RAB9AGAANPC1SMN1; SMN2
SCHEMBL4432206 0.79 ALDH1A1 (0.51) ALDH1A1RAB9AGAANPC1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1572209-A4 NOVEL QUINOXALINONE DERIVATIVES AS BRADYKININ B1 ANTAGONISTS MERCK & CO INC (US) 2006-12-06 EP disclosed
EP-1572209-A1 NOVEL QUINOXALINONE DERIVATIVES AS BRADYKININ B1 ANTAGONISTS Merck & Co., Inc. (US) 2005-09-14 EP disclosed
US-6908921-B2 Quinoxalinone derivatives as bradykinin B1 antagonists MERCK & CO., INC. (US) 2005-06-21 US disclosed
US-20050020591-A1 2-Quinoxalinone derivatives as bradykinin antagonists and novel compounds SU DAI-SHI (US) 2005-01-27 US disclosed
US-20040132733-A1 Novel quinoxalinone derivatives as bradykinin B1 antagonists MERCK & CO., INC. 2004-07-08 US disclosed
WO-2004054584-A1 NOVEL QUINOXALINONE DERIVATIVES AS BRADYKININ B1 ANTAGONISTS MERCK & CO., INC. (US) 2004-07-01 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050020591-A1 2-Quinoxalinone derivatives as bradykinin antagonists and novel compounds BDKRB1, BDKRB2, LTB4R2 SGMS2 4332/4885ALDH1A1 3743/4885RAB9A 1991/4885
US-20040132733-A1 Novel quinoxalinone derivatives as bradykinin B1 antagonists BDKRB1, BDKRB2, LTB4R2 SGMS2 4567/4885ALDH1A1 3321/4885RAB9A 1797/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.