SCHEMBL5422211

SCHEMBL5422211

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

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.67
KMT2A Q03164 3/20 0.67
MAPT P10636 3/20 0.67
CYP1A2 P05177 1/20 0.67
CYP3A4 P08684 1/20 0.67
CYP2C9 P11712 1/20 0.67
CYP2C19 P33261 1/20 0.67
MCL1 Q07820 1/20 0.67
PTK2B Q14289 1/20 0.67
GSK3B P49841 6/20 0.64
GSK3A P49840 5/20 0.64
AURKA O14965 3/20 0.64
PLK1 P53350 3/20 0.57
PTK2 Q05397 2/20 0.51
STK17A Q9UEE5 1/20 0.48
CHEK1 O14757 1/20 0.46
FLT3 P36888 1/20 0.46
NPC1 O15118 1/20 0.46
RAB9A P51151 1/20 0.46
TDP1 Q9NUW8 2/20 0.46

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
SCHEMBL5408359 0.88 MAPT (0.86) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5419368 0.85 GSK3B (0.63) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5522602 0.84 GSK3B (0.57) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5402419 0.84 MAPT (0.62) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5408180 0.84 STK17A (0.66) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5408207 0.84 GSK3B (0.61) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5405521 0.84 GSK3B (0.61) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5402268 0.83 GSK3B (0.82) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5409960 0.82 MEN1 (0.60) MEN1KMT2AMAPTCYP1A2CYP3A4
SCHEMBL5407955 0.81 GSK3B (0.59) MEN1KMT2AMAPTCYP1A2CYP3A4

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-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
EP-1453516-A2 NOVEL TRI-SUBSTITUTED PYRIMIDINES, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-09-08 EP disclosed
US-20030134838-A1 Trisubstituted pyrimidines BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-07-17 US disclosed
WO-2003032994-A2 NOVEL TRI-SUBSTITUTED PYRIMIDINES, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-04-24 WO 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 3119/4885KMT2A 4026/4885MAPT 13/4885
US-20050090486-A1 Trisubstituted pyrimidines APP, BACE1, PSEN1 MEN1 2729/4885KMT2A 4480/4885MAPT 12/4885

“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.