SCHEMBL5409960

SCHEMBL5409960

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

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.60
CYP1A2 P05177 1/20 0.60
CYP3A4 P08684 1/20 0.60
MAPT P10636 1/20 0.60
CYP2C9 P11712 1/20 0.60
CYP2C19 P33261 1/20 0.60
KMT2A Q03164 1/20 0.60
MCL1 Q07820 1/20 0.60
PTK2B Q14289 1/20 0.60
GSK3B P49841 7/20 0.58
GSK3A P49840 6/20 0.58
AURKA O14965 3/20 0.58
PLK1 P53350 3/20 0.52
PTK2 Q05397 4/20 0.50
STK17A Q9UEE5 1/20 0.48
SYK P43405 1/20 0.44
PDE4B Q07343 1/20 0.43
EGFR P00533 2/20 0.42
FGFR1 P11362 1/20 0.42
FGFR2 P21802 1/20 0.42

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
SCHEMBL5422179 0.89 GSK3B (0.68) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5408106 0.86 MAPT (0.54) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5417264 0.86 GSK3B (0.59) MEN1CYP1A2CYP3A4MAPTCYP2C9
Hydrochloric Acid SCHEMBL5408749 0.84 GSK3B (0.56) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5402268 0.83 GSK3B (0.82) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5416170 0.83 STK17A (0.57) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5413809 0.83 GSK3B (0.56) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5422211 0.82 MEN1 (0.67) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5408359 0.82 MAPT (0.86) MEN1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL5416097 0.82 GSK3B (0.54) MEN1CYP1A2CYP3A4MAPTCYP2C9

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 MEN1 3119/4885CYP1A2 409/4885CYP3A4 733/4885
US-20050090486-A1 Trisubstituted pyrimidines APP, BACE1, PSEN1 MEN1 2729/4885CYP1A2 290/4885CYP3A4 545/4885

“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.