SCHEMBL1918952

SCHEMBL1918952

O=C(O)c1cccc(Nc2ncc([N+](=O)[O-])c(NCCc3ccc(O)cc3)n2)c1

nearest known ligand 0.55

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 5/20 0.55
GSK3A P49840 4/20 0.55
AURKA O14965 4/20 0.55
NTRK1 P04629 1/20 0.50
STAT6 P42226 6/20 0.49
SIRT5 Q9NXA8 1/20 0.49
PRKCQ Q04759 2/20 0.46
STK17A Q9UEE5 1/20 0.45
MAPT P10636 2/20 0.44

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
SCHEMBL1916521 0.92 GSK3B (0.54) GSK3BGSK3AAURKANTRK1STAT6
SCHEMBL1918486 0.89 GSK3B (0.64) GSK3BGSK3AAURKASTAT6SIRT5
SCHEMBL1917912 0.84 GSK3B (0.63) GSK3BGSK3AAURKANTRK1STAT6
SCHEMBL1917142 0.81 STK17A (0.68) GSK3BGSK3AAURKASTAT6SIRT5
SCHEMBL5416188 0.80 GSK3B (0.65) GSK3BGSK3AAURKANTRK1MAPT
SCHEMBL1916376 0.80 NTRK1 (0.54) GSK3BGSK3AAURKANTRK1PRKCQ
SCHEMBL1917433 0.79 GSK3B (0.67) GSK3BGSK3AAURKASTAT6SIRT5
SCHEMBL1916736 0.77 PRKCQ (0.77) GSK3BGSK3APRKCQ
SCHEMBL8298061 0.77 NTRK1 (0.56) GSK3BGSK3AAURKANTRK1STAT6
SCHEMBL1917178 0.76 STK17A (0.63) GSK3BGSK3AAURKASTAT6SIRT5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8420630-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-04-16 US disclosed
EP-2090571-B1 Pyrimidine derivates, medicaments comprising them, their use and process of their preparation BOEHRINGER INGELHEIM PHARMA (DE) 2012-05-16 EP disclosed
EP-2332924-A1 Pyrimidine derivates, medicaments comprising them, their use and process of their preparation Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2011-06-15 EP disclosed
US-20100152167-A1 PYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-17 US disclosed
US-7709480-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-04 US disclosed
EP-2090571-A1 Pyrimidine derivates, medicaments comprising them, their use and process of their preparation Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2009-08-19 EP disclosed
EP-1438053-B1 PYRIMIDINE DERIVATIVES, PHARMACEUTICAL AGENT CONTAINING SAID COMPOUNDS, USE AND METHOD FOR MAKING SAME BOEHRINGER INGELHEIM PHARMA (DE) 2008-09-10 EP disclosed
US-7173028-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2007-02-06 US disclosed
US-20060100211-A1 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2006-05-11 US disclosed
EP-1438053-A1 PYRIMIDINE DERIVATIVES, PHARMACEUTICAL AGENT CONTAINING SAID COMPOUNDS, USE AND METHOD FOR MAKING SAME Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-07-21 EP disclosed
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-09-11 US disclosed
WO-2003032997-A1 PYRIMIDINE DERIVATIVES, PHARMACEUTICAL AGENT CONTAINING SAID COMPOUNDS, USE AND METHOD FOR MAKING SAME BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-04-24 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 (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-20060100211-A1 Pyrimidine derivatives TYMP, TYMS, DPYD GSK3B 1036/4885GSK3A 1259/4885AURKA 1005/4885
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases COL1A1, MKI67, INSR GSK3B 852/4885GSK3A 1044/4885AURKA 1385/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD GSK3B 1036/4885GSK3A 1259/4885AURKA 1005/4885

“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.