SCHEMBL3289556

SCHEMBL3289556

CN(c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-])C1CCCO1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 5/20 0.47
MAPT P10636 4/20 0.47
GSK3A P49840 4/20 0.47
STK17A Q9UEE5 1/20 0.46
MEN1 O00255 2/20 0.41
CYP1A2 P05177 2/20 0.41
CYP2C9 P11712 2/20 0.41
KMT2A Q03164 2/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C19 P33261 1/20 0.41
MCL1 Q07820 1/20 0.41
PTK2B Q14289 1/20 0.41
CDK4 P11802 1/20 0.40
CCND1 P24385 1/20 0.40
PRKCQ Q04759 2/20 0.39
TDP1 Q9NUW8 1/20 0.39
LCK P06239 2/20 0.38
JAK3 P52333 2/20 0.38
USP2 O75604 1/20 0.38
ALDH1A1 P00352 1/20 0.38

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
SCHEMBL1916873 0.83 GSK3B (0.46) GSK3BMAPTGSK3ASTK17AMEN1
SCHEMBL6638054 0.81 STK17A (0.46) GSK3BMAPTGSK3ASTK17AMEN1
SCHEMBL5425855 0.81 STK17A (0.56) GSK3BMAPTGSK3ASTK17AMEN1
SCHEMBL1916584 0.80 AXL (0.48) GSK3BMAPTSTK17AMEN1CYP1A2
SCHEMBL1916964 0.79 STK17A (0.44) GSK3BMAPTSTK17AMEN1CYP1A2
SCHEMBL16445571 0.78 AURKA (0.48) CDK4CCND1LCKJAK3AURKA
SCHEMBL3289553 0.76 MAPT (0.67) GSK3BMAPTGSK3ASTK17APRKCQ
SCHEMBL5417252 0.76 STK17A (0.55) GSK3BMAPTGSK3ASTK17AMEN1
SCHEMBL1917604 0.75 STK17A (0.43) GSK3BMAPTGSK3ASTK17AMEN1
SCHEMBL1917452 0.75 STK17A (0.46) GSK3BMAPTGSK3ASTK17AMEN1

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 9 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
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
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

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 1036/4885MAPT 2061/4885GSK3A 1259/4885
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 852/4885MAPT 3134/4885GSK3A 1044/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD GSK3B 1036/4885MAPT 2061/4885GSK3A 1259/4885

“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.