SCHEMBL5407980

SCHEMBL5407980

CNc1nc(Nc2ccc(C(C)C)cc2)ncc1[N+](=O)[O-]

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 6/20 0.59
MAPT P10636 3/20 0.58
MEN1 O00255 2/20 0.58
KMT2A Q03164 2/20 0.58
CYP1A2 P05177 1/20 0.58
CYP3A4 P08684 1/20 0.58
CYP2C9 P11712 1/20 0.58
CYP2C19 P33261 1/20 0.58
MCL1 Q07820 1/20 0.58
PTK2B Q14289 1/20 0.58
GSK3A P49840 5/20 0.53
AURKA O14965 2/20 0.53
STK17A Q9UEE5 2/20 0.52
PLK1 P53350 1/20 0.48
STK17B O94768 1/20 0.46
NPC1 O15118 2/20 0.45
RAB9A P51151 2/20 0.45
MAPK1 P28482 1/20 0.45
CASP3 P42574 1/20 0.45
SENP7 Q9BQF6 1/20 0.45

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
SCHEMBL5408180 0.87 STK17A (0.66) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5419368 0.86 GSK3B (0.63) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5402419 0.85 MAPT (0.62) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5405521 0.85 GSK3B (0.61) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5408207 0.85 GSK3B (0.61) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5402268 0.84 GSK3B (0.82) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5407955 0.82 GSK3B (0.59) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5417264 0.82 GSK3B (0.59) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5409564 0.82 GSK3B (0.59) GSK3BMAPTMEN1KMT2ACYP1A2
SCHEMBL5152347 0.82 GSK3B (0.59) GSK3BMAPTMEN1KMT2ACYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7166599-B2 Trisubstituted pyrimidines BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2007-01-23 US disclosed
US-20050090486-A1 Trisubstituted pyrimidines BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-04-28 US disclosed
US-20030134838-A1 Trisubstituted pyrimidines BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-07-17 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-20030134838-A1 Trisubstituted pyrimidines APP, PSEN1, BACE1 GSK3B 1515/4885MAPT 13/4885MEN1 3119/4885
US-20050090486-A1 Trisubstituted pyrimidines APP, BACE1, PSEN1 GSK3B 790/4885MAPT 12/4885MEN1 2729/4885

“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.