SCHEMBL3283480

SCHEMBL3283480

N#CCN(c1ccccc1)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STK17A Q9UEE5 1/20 0.48
GSK3B P49841 4/20 0.47
GSK3A P49840 3/20 0.44
AURKA O14965 2/20 0.44
PIN1 Q13526 1/20 0.42
MEN1 O00255 2/20 0.39
CYP1A2 P05177 2/20 0.39
KMT2A Q03164 2/20 0.39
LMNA P02545 2/20 0.39
USP2 O75604 1/20 0.39
ALDH1A1 P00352 1/20 0.39
CASP1 P29466 1/20 0.39
CASP7 P55210 1/20 0.39
HBB P68871 1/20 0.39
HIF1A Q16665 1/20 0.39
MAPT P10636 3/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
MCL1 Q07820 1/20 0.39

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
SCHEMBL3290658 0.85 GSK3B (0.50) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL3283582 0.79 STK17A (0.45) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL1918797 0.79 STK17A (0.48) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL1916647 0.78 STK17A (0.49) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL5425855 0.76 STK17A (0.56) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL5417252 0.76 STK17A (0.55) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL1916083 0.74 STK17A (0.49) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL1916637 0.74 STK17A (0.53) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL1917724 0.74 STK17A (0.68) STK17AGSK3BGSK3AAURKAPIN1
SCHEMBL1917573 0.74 STK17A (0.47) STK17AGSK3BGSK3AAURKAPIN1

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
US-8420630-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-04-16 US 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
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 STK17A 1083/4885GSK3B 1036/4885GSK3A 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 STK17A 2304/4885GSK3B 852/4885GSK3A 1044/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD STK17A 1083/4885GSK3B 1036/4885GSK3A 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.