SCHEMBL5798724

SCHEMBL5798724

O=C(C[C@@H]1C(=O)Nc2ccccc2N1Cc1ccccc1)NCCc1ccc(C2=NCCN2)cc1

nearest known ligand 0.67

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 16/20 0.67
HDAC2 Q92769 3/20 0.49
HDAC8 Q9BY41 3/20 0.49
HDAC6 Q9UBN7 3/20 0.49
KDM4E B2RXH2 1/20 0.45
ALDH1A1 P00352 1/20 0.45
LMNA P02545 1/20 0.45
MAPT P10636 1/20 0.45

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
SCHEMBL1713137 0.81 BDKRB1 (1.00) BDKRB1
SCHEMBL4788371 0.81 BDKRB1 (1.00) BDKRB1
SCHEMBL5796737 0.80 BDKRB1 (0.63) BDKRB1ALDH1A1
SCHEMBL6405218 0.80 BDKRB1 (1.00) BDKRB1
SCHEMBL1712642 0.80 BDKRB1 (1.00) BDKRB1
SCHEMBL4421200 0.79 BDKRB1 (0.77) BDKRB1
SCHEMBL5799816 0.76 BDKRB1 (1.00) BDKRB1
SCHEMBL5797612 0.72 HDAC2 (0.63) HDAC2HDAC8HDAC6LMNA
SCHEMBL13598881 0.71 ALDH1A1 (0.48) BDKRB1HDAC2HDAC8HDAC6KDM4E
SCHEMBL1936166 0.70 NISCH (0.58) BDKRB1LMNA

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 5 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-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 (1 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-20040132733-A1 Novel quinoxalinone derivatives as bradykinin B1 antagonists BDKRB1, BDKRB2, LTB4R2 BDKRB1 1/4885HDAC2 3230/4885HDAC8 4155/4885

“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.