SCHEMBL6404322

SCHEMBL6404322

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

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.55
TSHR P16473 1/20 0.55
MEN1 O00255 1/20 0.53
KMT2A Q03164 1/20 0.53
ALDH1A1 P00352 5/20 0.49
MAPT P10636 3/20 0.49
KDM4E B2RXH2 1/20 0.49
RAB9A P51151 3/20 0.48
GAA P10253 2/20 0.48
CYP3A4 P08684 1/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
L3MBTL1 Q9Y468 2/20 0.47
MAPK1 P28482 1/20 0.47
CASP7 P55210 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
PKLR P30613 1/20 0.46
NPC1 O15118 2/20 0.46
POLB P06746 1/20 0.46

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
SCHEMBL6404329 1.00 CYP1A2 (0.55) CYP1A2TSHRMEN1KMT2AALDH1A1
SCHEMBL6695015 1.00 CYP1A2 (0.55) CYP1A2TSHRMEN1KMT2AALDH1A1
SCHEMBL5582438 0.87 MEN1 (0.54) CYP1A2TSHRMEN1KMT2AALDH1A1
SCHEMBL5582440 0.87 MEN1 (0.54) CYP1A2TSHRMEN1KMT2AALDH1A1
SCHEMBL5582439 0.87 MEN1 (0.54) CYP1A2TSHRMEN1KMT2AALDH1A1
SCHEMBL9068346 0.85 MEN1 (0.53) CYP1A2TSHRMEN1KMT2AALDH1A1
SCHEMBL28062163 0.85 KMT2A (0.53) MEN1KMT2AALDH1A1MAPTKDM4E
SCHEMBL2003175 0.85 MEN1 (0.53) CYP1A2TSHRMEN1KMT2AALDH1A1
SCHEMBL6615901 0.84 RAB9A (0.53) MEN1KMT2AALDH1A1RAB9AGAA
SCHEMBL6615905 0.84 RAB9A (0.53) MEN1KMT2AALDH1A1RAB9AGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-20040235849-A1 Tetrahydroquinoxalines acting as bradykinin antagonists BAYER HEALTHCARE AG (DE) 2004-11-25 US disclosed
US-20040132733-A1 Novel quinoxalinone derivatives as bradykinin B1 antagonists MERCK & CO., INC. 2004-07-08 US 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 (3 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-20040235849-A1 Tetrahydroquinoxalines acting as bradykinin antagonists BDKRB2, BDKRB1, LTB4R2 CYP1A2 1922/4885TSHR 3674/4885MEN1 1108/4885
US-20050020591-A1 2-Quinoxalinone derivatives as bradykinin antagonists and novel compounds BDKRB1, BDKRB2, LTB4R2 CYP1A2 1298/4885TSHR 3915/4885MEN1 2130/4885
US-20040132733-A1 Novel quinoxalinone derivatives as bradykinin B1 antagonists BDKRB1, BDKRB2, LTB4R2 CYP1A2 1347/4885TSHR 3950/4885MEN1 1730/4885

“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.