SCHEMBL3687228

SCHEMBL3687228

NC1CN(C(=O)c2cn3cc(-c4ccoc4)cc(C(F)(F)F)c3n2)C1

nearest known ligand 0.36

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 1/20 0.36
RBP4 P02753 2/20 0.36
SCN9A Q15858 5/20 0.36
SCN10A Q9Y5Y9 1/20 0.36
CHRNA4 P43681 2/20 0.36
TP53 P04637 1/20 0.34
KDM5A P29375 1/20 0.33
SCD5 Q86SK9 1/20 0.31
KDM1A O60341 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
Hydrochloric Acid SCHEMBL3688734 0.99 ERN1 (0.36) ERN1RBP4SCN9ASCN10ACHRNA4
SCHEMBL13261947 0.85 ERN1 (0.33) ERN1RBP4CHRNA4TP53KDM5A
SCHEMBL3687048 0.85 SCN9A (0.41) ERN1RBP4SCN9ACHRNA4TP53
SCHEMBL13261607 0.84 ERN1 (0.35) ERN1CHRNA4
SCHEMBL3784934 0.83 SCN9A (0.34) RBP4SCN9ASCN10ATP53
SCHEMBL3787977 0.83 ERN1 (0.42) ERN1SCN9A
Hydrochloric Acid SCHEMBL3788860 0.83 SCN9A (0.33) RBP4SCN9ASCN10ATP53
SCHEMBL3686976 0.82 CFTR (0.42) SCN9A
SCHEMBL1583795 0.82 ERN1 (0.43) ERN1
SCHEMBL3684051 0.81 SCD5 (0.43) RBP4KDM5ASCD5

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 ERN1 237/4885RBP4 1868/4885SCN9A 2892/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 ERN1 237/4885RBP4 1868/4885SCN9A 2892/4885

“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.