SCHEMBL3284044

SCHEMBL3284044

CN(C)CC(=O)CN(c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-])C1CCNCC1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STK17A Q9UEE5 1/20 0.42
CYP3A4 P08684 2/20 0.40
CYP2C9 P11712 2/20 0.40
MAPT P10636 2/20 0.40
MEN1 O00255 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C19 P33261 1/20 0.40
KMT2A Q03164 1/20 0.40
MCL1 Q07820 1/20 0.40
PTK2B Q14289 1/20 0.40
JAK3 P52333 3/20 0.40
LCK P06239 2/20 0.40
PTK2 Q05397 1/20 0.39
FLT3 P36888 1/20 0.39
CDK4 P11802 1/20 0.38
CCND1 P24385 1/20 0.38
SYK P43405 1/20 0.37
PLK1 P53350 1/20 0.37
GSK3A P49840 4/20 0.37
GSK3B P49841 4/20 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
SCHEMBL3284446 0.89 STK17A (0.47) STK17ACYP3A4CYP2C9MAPTMEN1
SCHEMBL6638054 0.85 STK17A (0.46) STK17ACYP3A4CYP2C9MAPTMEN1
SCHEMBL6640888 0.81 STK17A (0.46) STK17ACYP3A4CYP2C9MAPTMEN1
SCHEMBL1917604 0.79 STK17A (0.43) STK17ACYP3A4CYP2C9MAPTMEN1
SCHEMBL3291111 0.78 STK17A (0.43) STK17ACYP3A4CYP2C9MAPTMEN1
SCHEMBL1917601 0.78 STK17A (0.47) STK17ACYP3A4CYP2C9MAPTMEN1
SCHEMBL1916400 0.77 STK17A (0.53) STK17ACYP3A4CYP2C9MAPTMEN1
SCHEMBL3285060 0.76 JAK3 (0.47) CYP1A2JAK3PTK2FLT3
SCHEMBL1916873 0.76 GSK3B (0.46) STK17ACYP3A4CYP2C9MAPTMEN1
SCHEMBL5425855 0.75 STK17A (0.56) STK17ACYP3A4CYP2C9MAPTMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8420630-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-04-16 US disclosed
US-20100152167-A1 PYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-17 US disclosed
US-7709480-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-04 US disclosed
US-7173028-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2007-02-06 US disclosed
US-20060100211-A1 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2006-05-11 US disclosed
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-09-11 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-20060100211-A1 Pyrimidine derivatives TYMP, TYMS, DPYD STK17A 1083/4885CYP3A4 721/4885CYP2C9 430/4885
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases COL1A1, MKI67, INSR STK17A 2304/4885CYP3A4 885/4885CYP2C9 521/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD STK17A 1083/4885CYP3A4 721/4885CYP2C9 430/4885

“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.