SCHEMBL3612965

SCHEMBL3612965

Nc1nc(NCCNC(=O)O)ccc1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.43
GSK3B P49841 4/20 0.42
GSK3A P49840 3/20 0.42
CDK1 P06493 2/20 0.42
CCNB2 O95067 1/20 0.42
CCNB1 P14635 1/20 0.42
CCNB3 Q8WWL7 1/20 0.42
SIRT5 Q9NXA8 2/20 0.41
MAPT P10636 3/20 0.39
FOLH1 Q04609 1/20 0.37
KAT2B Q92831 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
ALDH1A1 P00352 1/20 0.35
MAPK8 P45983 1/20 0.35

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
SCHEMBL3612966 1.00 POLB (0.43) POLBGSK3BGSK3ACDK1CCNB2
SCHEMBL3607039 0.92 SIRT5 (0.48) POLBGSK3BGSK3ACDK1CCNB2
SCHEMBL3607041 0.92 SIRT5 (0.48) POLBGSK3BGSK3ACDK1CCNB2
SCHEMBL15971839 0.88 TXNRD1 (0.45) POLBGSK3BGSK3ACDK1CCNB2
SCHEMBL3603901 0.83 MAPT (0.45) POLBGSK3BGSK3ACDK1CCNB2
SCHEMBL10270528 0.83 BCHE (0.45) POLBGSK3BGSK3ACDK1CCNB2
SCHEMBL6069366 0.82 GSK3B (0.46) POLBGSK3BGSK3ACDK1CCNB2
SCHEMBL8040592 0.82 KAT2B (0.52) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL4669978 0.81 MAPT (0.46) GSK3BGSK3ACDK1CCNB2CCNB1
SCHEMBL27611246 0.80 GSK3B (0.42) POLBGSK3BGSK3ACDK1CCNB2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9051323-B2 Substituted imidazopyrimidines and triazolopyrimidines BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-06-09 US disclosed
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-02-14 US disclosed
US-8273752-B2 Substituted imidazopyrimidines and triazolopyrimidines BAYER INTELLECTUAL PROPERTY GMBH (DE) 2012-09-25 US disclosed
US-20100113441-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-05-06 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 (2 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-20100113441-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES TYMP, DPYD, THPO POLB 1076/4885GSK3B 3269/4885GSK3A 3185/4885
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES THPO, TYMP, TPMT POLB 886/4885GSK3B 3009/4885GSK3A 2953/4885

“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.