SCHEMBL5419878

SCHEMBL5419878

CNc1nc(Nc2cccc(C)c2)ncc1[N+](=O)[O-]

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GSK3B P49841 3/20 0.61
▸ AURKA O14965 4/20 0.56
▸ GSK3A P49840 2/20 0.52
▸ RAB9A P51151 2/20 0.51
▸ MAPT P10636 4/20 0.51
▸ MEN1 O00255 1/20 0.51
▸ CYP1A2 P05177 1/20 0.51
▸ CYP3A4 P08684 1/20 0.51
▸ CYP2C9 P11712 1/20 0.51
▸ CYP2C19 P33261 1/20 0.51
▸ KMT2A Q03164 1/20 0.51
▸ MCL1 Q07820 1/20 0.51
▸ PTK2B Q14289 1/20 0.51
▸ PRKCQ Q04759 2/20 0.49
▸ CDK5 Q00535 2/20 0.49
▸ CDK5R1 Q15078 2/20 0.49
▸ EGFR P00533 2/20 0.48
▸ BLM P54132 1/20 0.48
▸ NPSR1 Q6W5P4 1/20 0.48
▸ TDP1 Q9NUW8 1/20 0.48

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
SCHEMBL5419357 0.88 GSK3B (0.61) GSK3BAURKAGSK3AMAPTMEN1
SCHEMBL5413375 0.87 PRKCQ (0.64) GSK3BAURKAGSK3AMAPTMEN1
SCHEMBL5402268 0.86 GSK3B (0.82) GSK3BAURKAGSK3ARAB9AMAPT
SCHEMBL6602177 0.85 GSK3B (0.57) GSK3BAURKAGSK3AMAPTMEN1
SCHEMBL5409656 0.85 SYK (0.59) GSK3BAURKAGSK3AMAPTMEN1
SCHEMBL5419368 0.85 GSK3B (0.63) GSK3BAURKAGSK3ARAB9AMAPT
SCHEMBL5410396 0.84 GSK3B (0.55) GSK3BAURKAGSK3ARAB9AMAPT
SCHEMBL5416339 0.84 SYK (0.58) GSK3BAURKAGSK3AMAPTMEN1
SCHEMBL5408687 0.84 IDH2 (0.56) GSK3BAURKAGSK3ARAB9AMAPT
SCHEMBL5405361 0.84 GSK3B (0.56) GSK3BAURKAGSK3AMAPTMEN1

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 1515/4885AURKA 2891/4885GSK3A 1624/4885
US-20050090486-A1 Trisubstituted pyrimidines APP, BACE1, PSEN1 GSK3B 790/4885AURKA 3310/4885GSK3A 1236/4885

“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.

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