SCHEMBL1916265

SCHEMBL1916265

CN(c1nc(Nc2cccc(C(=O)O)c2)ncc1[N+](=O)[O-])C1CCC(O)CC1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 5/20 0.47
GSK3A P49840 4/20 0.47
AURKA O14965 3/20 0.47
MAPT P10636 1/20 0.44
KMT2A Q03164 2/20 0.42
NPC1 O15118 1/20 0.42
RAB9A P51151 1/20 0.42
AKR1C4 P17516 4/20 0.42
AKR1C3 P42330 4/20 0.42
AKR1C2 P52895 4/20 0.42
AKR1C1 Q04828 4/20 0.42
AKR1B1 P15121 2/20 0.42
AKR1B10 O60218 1/20 0.42
AR P10275 1/20 0.42
RHOA P61586 1/20 0.42
MEN1 O00255 1/20 0.41
MYC P01106 1/20 0.41
LCK P06239 2/20 0.41
JAK3 P52333 2/20 0.41
NTRK1 P04629 1/20 0.41

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
SCHEMBL1916261 1.00 GSK3B (0.47) GSK3BGSK3AAURKAMAPTKMT2A
SCHEMBL1916950 0.82 JAK3 (0.44) GSK3BGSK3AAURKAMAPTKMT2A
SCHEMBL1916948 0.82 JAK3 (0.44) GSK3BGSK3AAURKAMAPTKMT2A
SCHEMBL1916873 0.81 GSK3B (0.46) GSK3BGSK3AAURKAMAPTKMT2A
SCHEMBL1917745 0.80 SYK (0.45) GSK3BGSK3ALCKJAK3
SCHEMBL1917742 0.80 SYK (0.45) GSK3BGSK3ALCKJAK3
SCHEMBL1916002 0.79 FLT3 (0.45) GSK3BGSK3AMAPTKMT2AMEN1
SCHEMBL1916000 0.79 FLT3 (0.45) GSK3BGSK3AMAPTKMT2AMEN1
SCHEMBL1917075 0.78 KDR (0.42) GSK3BGSK3ALCKJAK3
SCHEMBL1917073 0.78 KDR (0.42) GSK3BGSK3ALCKJAK3

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 10 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
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 1036/4885GSK3A 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.