SCHEMBL14701996

SCHEMBL14701996

Nc1nc(OCCSc2nc(-c3ccc(Cl)cc3Cl)cc3nccn23)ccc1[N+](=O)[O-]

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 5/20 0.39
GSK3A P49840 3/20 0.39
CDK1 P06493 2/20 0.39
CCNB2 O95067 1/20 0.37
CCNB1 P14635 1/20 0.37
CCNB3 Q8WWL7 1/20 0.37
LMNA P02545 3/20 0.35
KMT2A Q03164 1/20 0.35
PIK3CA P42336 1/20 0.33
PIK3CB P42338 1/20 0.33
PIK3CG P48736 1/20 0.33
HSD11B1 P28845 1/20 0.33
S1PR4 O95977 4/20 0.32
DPP4 P27487 1/20 0.32
MAPT P10636 2/20 0.32
GAA P10253 1/20 0.32
HTT P42858 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
TSHR P16473 1/20 0.31

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
SCHEMBL10270305 0.85 GSK3B (0.52) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL3606295 0.84 GSK3B (0.44) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL10269997 0.78 DPP4 (0.44) LMNAKMT2APIK3CAPIK3CBPIK3CG
SCHEMBL3611957 0.77 GSK3B (0.43) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL10270548 0.76 GSK3B (0.52) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL10270002 0.74 GSK3B (0.56) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL3617050 0.74 LMNA (0.39) LMNAKMT2ADPP4MAPTHTT
SCHEMBL3604561 0.73 EGLN2 (0.44) LMNAKMT2APIK3CAPIK3CBPIK3CG
SCHEMBL10270551 0.73 GSK3B (0.53) GSK3BGSK3ACDK1CCNB2CCNB1
Trifluoroacetic Acid SCHEMBL3602860 0.71 DPP4 (0.38) DPP4EGLN2

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-02-14 US disclosed
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-02-14 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 (1 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-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES THPO, TYMP, TPMT GSK3B 3009/4885GSK3A 2953/4885CDK1 818/4885

“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.