SCHEMBL3607039

SCHEMBL3607039

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

nearest known ligand 0.48

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SIRT5 Q9NXA8 4/20 0.48
ALDH1A1 P00352 3/20 0.40
FOLH1 Q04609 1/20 0.40
GSK3A P49840 3/20 0.39
GSK3B P49841 3/20 0.39
CDK1 P06493 2/20 0.39
CCNB2 O95067 1/20 0.39
CCNB1 P14635 1/20 0.39
CCNB3 Q8WWL7 1/20 0.39
GLA P06280 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
MAPT P10636 1/20 0.38
POLB P06746 1/20 0.37
KAT2B Q92831 1/20 0.37
PRSS1 P07477 1/20 0.37
HPGD P15428 1/20 0.37
ALOX12 P18054 1/20 0.37

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
SCHEMBL3607041 1.00 SIRT5 (0.48) SIRT5ALDH1A1FOLH1GSK3AGSK3B
SCHEMBL3612965 0.92 POLB (0.43) SIRT5ALDH1A1FOLH1GSK3AGSK3B
SCHEMBL3612966 0.92 POLB (0.43) SIRT5ALDH1A1FOLH1GSK3AGSK3B
SCHEMBL8041119 0.83 STK17B (0.46) SIRT5MAPT
SCHEMBL8040592 0.82 KAT2B (0.52) SIRT5GSK3AGSK3BCDK1CCNB2
SCHEMBL3603901 0.81 MAPT (0.45) ALDH1A1GSK3AGSK3BCDK1CCNB2
SCHEMBL15971839 0.81 TXNRD1 (0.45) SIRT5ALDH1A1GSK3AGSK3BCDK1
SCHEMBL4669978 0.79 MAPT (0.46) GSK3AGSK3BCDK1CCNB2CCNB1
SCHEMBL8099294 0.78 GSK3B (0.44) ALDH1A1GSK3AGSK3BCDK1CCNB2
SCHEMBL27611246 0.78 GSK3B (0.42) SIRT5ALDH1A1GSK3AGSK3BCDK1

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 5 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
US-20090258877-A1 TRIAZOLOTRIAZINES AND TRIAZOLOPYRAZINES AND THEIR USE BAYER HEALTHCARE AG (DE) 2009-10-15 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-20090258877-A1 TRIAZOLOTRIAZINES AND TRIAZOLOPYRAZINES AND THEIR USE THPO, IL5, TPMT SIRT5 190/4885ALDH1A1 3414/4885FOLH1 4506/4885
US-20100113441-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES TYMP, DPYD, THPO SIRT5 184/4885ALDH1A1 2118/4885FOLH1 3384/4885
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES THPO, TYMP, TPMT SIRT5 414/4885ALDH1A1 2072/4885FOLH1 4216/4885

“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.