SCHEMBL3286591

SCHEMBL3286591

CCN(CC)Cc1ccc(Nc2ncc([N+](=O)[O-])c(NCCNC(C)=O)n2)cc1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.55
CYP1A2 P05177 1/20 0.55
CYP3A4 P08684 1/20 0.55
MAPT P10636 1/20 0.55
CYP2C9 P11712 1/20 0.55
CYP2C19 P33261 1/20 0.55
KMT2A Q03164 1/20 0.55
MCL1 Q07820 1/20 0.55
PTK2B Q14289 1/20 0.55
STK17A Q9UEE5 4/20 0.52
GSK3B P49841 5/20 0.46
GSK3A P49840 4/20 0.46
AURKA O14965 2/20 0.46
PLK1 P53350 2/20 0.45
PTK2 Q05397 3/20 0.44
SIRT5 Q9NXA8 2/20 0.43
IGF1R P08069 1/20 0.42
TBK1 Q9UHD2 1/20 0.40
STK17B O94768 2/20 0.39
L3MBTL1 Q9Y468 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
SCHEMBL1916510 0.84 STK17A (0.72) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL1916955 0.83 MEN1 (0.57) MEN1CYP1A2CYP3A4MAPTCYP2C9
Hydrochloric Acid SCHEMBL3284131 0.83 GSK3B (0.66) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL3283925 0.80 STK17A (0.57) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5410048 0.79 STK17A (0.73) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5425861 0.79 STK17A (0.73) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL1916598 0.78 STAT6 (0.58) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL1918456 0.77 STK17A (0.69) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL3179949 0.77 PRKCQ (0.58) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL3180778 0.77 PRKCQ (0.58) MEN1CYP1A2CYP3A4MAPTCYP2C9

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 11 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
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 MEN1 3444/4885CYP1A2 416/4885CYP3A4 721/4885
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 MEN1 591/4885CYP1A2 224/4885CYP3A4 885/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD MEN1 3444/4885CYP1A2 416/4885CYP3A4 721/4885

“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.