SCHEMBL3284476

SCHEMBL3284476

O=[N+]([O-])c1cnc(Nc2ccc(Cl)cc2)nc1NCCCCCCO

nearest known ligand 0.77

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
STK17A Q9UEE5 10/20 0.77
NPC1 O15118 1/20 0.55
STK17B O94768 5/20 0.54
PRKCQ Q04759 4/20 0.52
GSK3B P49841 3/20 0.51
MEN1 O00255 1/20 0.51
CYP1A2 P05177 1/20 0.51
CYP3A4 P08684 1/20 0.51
MAPT P10636 1/20 0.51
CYP2C9 P11712 1/20 0.51
CYP2C19 P33261 1/20 0.51
KMT2A Q03164 1/20 0.51
MCL1 Q07820 1/20 0.51
PTK2B Q14289 1/20 0.51
AURKA O14965 2/20 0.49
GSK3A P49840 2/20 0.49

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
SCHEMBL1917551 1.00 STK17A (0.77) STK17ANPC1STK17BPRKCQGSK3B
SCHEMBL1917676 0.99 STK17A (0.78) STK17ANPC1STK17BPRKCQGSK3B
SCHEMBL1917109 0.96 STK17A (0.80) STK17ANPC1STK17BPRKCQGSK3B
SCHEMBL1916361 0.91 STK17A (0.76) STK17ANPC1STK17BPRKCQGSK3B
SCHEMBL1918919 0.89 STK17A (0.92) STK17ASTK17BPRKCQGSK3B
SCHEMBL1916898 0.89 STK17A (0.92) STK17ASTK17BPRKCQGSK3B
SCHEMBL1917655 0.89 STK17A (0.73) STK17ANPC1STK17BPRKCQGSK3B
SCHEMBL1917301 0.88 STK17A (0.94) STK17ASTK17BPRKCQGSK3B
SCHEMBL3286605 0.88 STK17A (0.74) STK17ANPC1STK17BPRKCQGSK3B
SCHEMBL5408700 0.87 STK17A (0.80) STK17ANPC1STK17BPRKCQGSK3B

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 STK17A 1083/4885NPC1 1183/4885STK17B 983/4885
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 2304/4885NPC1 646/4885STK17B 2593/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD STK17A 1083/4885NPC1 1183/4885STK17B 983/4885

“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.