SCHEMBL3687750

SCHEMBL3687750

O=C(O)c1nc2c(C(F)(F)F)cc(Br)cn2c1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 2/20 0.42
PTGS2 P35354 2/20 0.42
S1PR4 O95977 1/20 0.35
EPRS1 P07814 1/20 0.33
LMNA P02545 2/20 0.32
HPGD P15428 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
PTGER1 P34995 1/20 0.31
RXFP1 Q9HBX9 1/20 0.31
KMT2A Q03164 2/20 0.30
MEN1 O00255 1/20 0.30
MAPT P10636 1/20 0.30
HTT P42858 1/20 0.30
NPSR1 Q6W5P4 1/20 0.30

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
SCHEMBL3683681 0.84 PTGS1 (0.50) PTGS1PTGS2S1PR4HPGDSMN1; SMN2
SCHEMBL3689267 0.82 PTGER1 (0.36) EPRS1PTGER1RXFP1HTT
SCHEMBL1583276 0.80 EPRS1 (0.35) EPRS1LMNASMN1; SMN2PTGER1RXFP1
SCHEMBL3688527 0.78 PTGS1 (0.41) PTGS1PTGS2KMT2A
SCHEMBL13229138 0.78 EPRS1 (0.34) EPRS1PTGER1RXFP1
SCHEMBL3701973 0.77 LMNA (0.45) LMNAHPGDRXFP1KMT2AMEN1
SCHEMBL3690213 0.72 NOTUM (0.44) SMN1; SMN2KMT2AMEN1MAPTNPSR1
SCHEMBL1583159 0.71 NOTUM (0.40) SMN1; SMN2RXFP1KMT2AMEN1MAPT
SCHEMBL3689295 0.70 MEN1 (0.42) S1PR4SMN1; SMN2RXFP1KMT2AMEN1
SCHEMBL1583997 0.69 PTGER1 (0.33) EPRS1PTGER1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
EP-2187883-A2 NITROGEN CONTAINING BICYCLIC CHEMICAL ENTITIES FOR TREATING VIRAL INFECTIONS GENELABS TECHNOLOGIES, INC. (US) 2010-05-26 EP disclosed
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections GLAXOSMITHKLINE LLC 2009-07-09 US disclosed
WO-2009023179-A2 NITROGEN CONTAINING BICYCLIC CHEMICAL ENTITIES FOR TREATING VIRAL INFECTIONS GENELABS TECHNOLOGIES, INC. (US) 2009-02-19 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-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections OAT, HAVCR2, CPS1 PTGS1 757/4885PTGS2 1003/4885S1PR4 4080/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 PTGS1 757/4885PTGS2 1003/4885S1PR4 4080/4885

“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.