SCHEMBL3868871

SCHEMBL3868871

O=C1CNC(=O)N1c1cccc([N+](=O)[O-])c1

nearest known ligand 0.60

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HPN P05981 1/20 0.60
SCN2A Q99250 1/20 0.57
MEN1 O00255 5/20 0.54
KMT2A Q03164 5/20 0.54
MAPT P10636 3/20 0.54
KDM4E B2RXH2 1/20 0.54
ALDH1A1 P00352 2/20 0.50
BCL2A1 Q16548 1/20 0.49
GAA P10253 2/20 0.47
LMNA P02545 1/20 0.47
TSHR P16473 1/20 0.47
NPC1 O15118 1/20 0.45
POLB P06746 1/20 0.45
RAB9A P51151 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
SCHEMBL10854270 0.81 HPN (0.68) HPNSCN2AMEN1KMT2AMAPT
SCHEMBL854781 0.81 SIRT6 (0.51) SCN2AMEN1KMT2AMAPTALDH1A1
SCHEMBL10429499 0.79 MAPT (0.62) HPNSCN2AMEN1KMT2AMAPT
SCHEMBL5249973 0.79 HPN (0.50) HPNSCN2AMEN1KMT2AMAPT
SCHEMBL6140131 0.78 HPN (0.64) HPNSCN2AMEN1KMT2AMAPT
SCHEMBL5249977 0.78 HPN (0.52) HPNSCN2AMEN1KMT2AMAPT
SCHEMBL2029909 0.76 HPN (1.00) HPNSCN2AMEN1KMT2AMAPT
SCHEMBL30532190 0.76 HPN (1.00) HPNSCN2AMEN1KMT2AMAPT
SCHEMBL11076904 0.76 KMT2A (0.61) MEN1KMT2AMAPTKDM4EALDH1A1
SCHEMBL3978598 0.75 ALDH1A1 (0.53) SCN2AMEN1KMT2AMAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1907385-A4 COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2009-05-06 EP disclosed
US-7504410-B2 Chk-, Pdk- and Akt-inhibitory pyrimidines, their production and use as pharmaceutical agents SCHERING AKTIENGESELLSCHAFT (DE) 2009-03-17 US disclosed
US-20080194561-A1 carboxyamide thiophenes and medicaments containing the same as well as processes for the preparation and use of such compounds, compositions and medicaments, particularly in diseases associated with inappropriate Aurora activity. SMITHKLINE BEECHAM CORPORATION 2008-08-14 US disclosed
EP-1907385-A2 COMPOUNDS SmithKline Beecham Corporation (US) 2008-04-09 EP disclosed
WO-2007018941-A2 PYRIMIDYL-THIOPHENE DERIVATIVES SMITHKLINE BEECHAM CORPORATION (US) 2007-02-15 WO disclosed
EP-1565446-A1 CHK-, PDK- AND AKT-INHIBITORY PYRIMIDINES, THEIR PRODUCTION AND USE AS PHARMACEUTICAL AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2005-08-24 EP disclosed
US-20040186118-A1 Chk-, Pdk- and Akt-inhibitory pyrimidines, their production and use as pharmaceutical agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2004-09-23 US disclosed
WO-2004048343-A1 CHK-, PDK- AND AKT-INHIBITORY PYRIMIDINES, THEIR PRODUCTION AND USE AS PHARMACEUTICAL AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2004-06-10 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-20040186118-A1 Chk-, Pdk- and Akt-inhibitory pyrimidines, their production and use as pharmaceutical agents DCK, PDPK1, DTYMK HPN 1695/4885SCN2A 4477/4885MEN1 4334/4885
US-20080194561-A1 carboxyamide thiophenes and medicaments containing the same as well as processes for the preparation and use of such compounds, compositions and medicaments, particularly in diseases associated with inappropriate Aurora activity. AURKA, AURKC, AURKB HPN 2565/4885SCN2A 4068/4885MEN1 319/4885

“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.