SCHEMBL3650416

SCHEMBL3650416

NC1CCN(C(=O)c2nc3c(C(F)(F)F)cc(-c4ccoc4)cn3c2Cl)C1

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.36
KDM1A O60341 6/20 0.36
TRPV1 Q8NER1 1/20 0.35
LOX P28300 2/20 0.34
LOXL2 Q9Y4K0 2/20 0.34
TYRO3 Q06418 2/20 0.34
MERTK Q12866 2/20 0.34
SCN9A Q15858 1/20 0.34
RBP4 P02753 2/20 0.33
KDM5A P29375 1/20 0.33
SCD5 Q86SK9 1/20 0.33
EPHX2 P34913 1/20 0.33
HSD11B1 P28845 1/20 0.33
ERN1 O75460 1/20 0.33

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
SCHEMBL3789320 1.00 KCNH2 (0.36) KCNH2KDM1ATRPV1LOXLOXL2
Hydrochloric Acid SCHEMBL3683913 0.99 KCNH2 (0.35) KCNH2KDM1ATRPV1LOXLOXL2
SCHEMBL3793710 0.96 KDM1A (0.38) KCNH2KDM1ATRPV1TYRO3MERTK
SCHEMBL3690542 0.93 ERN1 (0.35) KDM1ATRPV1TYRO3MERTKSCN9A
Hydrochloric Acid SCHEMBL3689564 0.92 ERN1 (0.34) KDM1ATRPV1TYRO3MERTKSCN9A
SCHEMBL3694905 0.90 HDAC4 (0.42) TRPV1LOXLOXL2TYRO3MERTK
SCHEMBL3645737 0.90 HDAC4 (0.42) TRPV1LOXLOXL2TYRO3MERTK
SCHEMBL3687779 0.88 LRRK2 (0.38) KDM1ATRPV1TYRO3MERTKSCN9A
SCHEMBL3693532 0.88 HSD11B1 (0.38) TRPV1TYRO3MERTKSCD5HSD11B1
SCHEMBL3686251 0.87 HSD11B1 (0.34) TRPV1TYRO3MERTKRBP4KDM5A

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-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
US-20100204265-A1 Certain Nitrogen Containing Bicyclic Chemical Entities for Treating Viral Infections GENELABS TECHNOLOGIES, INC. 2010-08-12 US disclosed
WO-2010091409-A1 CERTAIN NITROGEN CONTAINING BICYCLIC CHEMICAL ENTITIES FOR TREATING VIRAL INFECTIONS GLAXOSMITHKLINE LLC (US) 2010-08-12 WO 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 (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-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections OAT, HAVCR2, CPS1 KCNH2 2300/4885KDM1A 3280/4885TRPV1 1682/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 KCNH2 2300/4885KDM1A 3280/4885TRPV1 1682/4885
US-20100204265-A1 Certain Nitrogen Containing Bicyclic Chemical Entities for Treating Viral Infections OAT, HAVCR2, CPS1 KCNH2 2300/4885KDM1A 3280/4885TRPV1 1682/4885

“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.