SCHEMBL3689929

SCHEMBL3689929

O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CC=C(c2ccnc(F)c2)CC1

nearest known ligand 0.34

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
TRPV1 Q8NER1 10/20 0.34
NAMPT P43490 2/20 0.33
SCD O00767 2/20 0.33
SCD5 Q86SK9 2/20 0.33
JAK1 P23458 1/20 0.32
EGLN1 Q9GZT9 1/20 0.32
MAPT P10636 1/20 0.31

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
SCHEMBL3690381 0.92 NAMPT (0.35) ALDH1A1SMN1; SMN2TRPV1NAMPTSCD
SCHEMBL3691190 0.91 SCD (0.37) ALDH1A1SMN1; SMN2TRPV1NAMPTSCD
SCHEMBL3786649 0.90 SCD (0.35) TRPV1NAMPTSCDSCD5EGLN1
SCHEMBL3686611 0.90 MAPT (0.40) ALDH1A1SMN1; SMN2TRPV1NAMPTSCD
SCHEMBL3690179 0.89 SCD (0.39) ALDH1A1SMN1; SMN2TRPV1NAMPTSCD
SCHEMBL3789695 0.89 P2RX7 (0.35) TRPV1NAMPTSCDSCD5MAPT
SCHEMBL3784894 0.89 ALDH1A1 (0.37) ALDH1A1SMN1; SMN2TRPV1NAMPTSCD
SCHEMBL3693213 0.88 P2RX7 (0.35) ALDH1A1SMN1; SMN2TRPV1NAMPTSCD
SCHEMBL3689697 0.88 NAMPT (0.35) TRPV1NAMPTSCDSCD5JAK1
SCHEMBL3688467 0.87 TRPV1 (0.48) ALDH1A1SMN1; SMN2TRPV1SCDSCD5

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 10 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-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
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
US-20100204265-A1 Certain Nitrogen Containing Bicyclic Chemical Entities for Treating Viral Infections GENELABS TECHNOLOGIES, INC. 2010-08-12 US disclosed
WO-2010068731-A1 A METHOD FOR THE PURIFICATION OF SUBSTITUTED CYCLOPENT-2-EN-1-ONE CONGENERS AND SUBSTITUTED 1,3-CYCLOPENTADIONE CONGENERS FROM A COMPLEX MIXTURE USING COUNTERCURRENT SEPARATION METAPROTEOMICS, LLC (US) 2010-06-17 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
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 ALDH1A1 1337/4885SMN1; SMN2 3448/4885TRPV1 1682/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 ALDH1A1 1337/4885SMN1; SMN2 3448/4885TRPV1 1682/4885
US-20100204265-A1 Certain Nitrogen Containing Bicyclic Chemical Entities for Treating Viral Infections OAT, HAVCR2, CPS1 ALDH1A1 1337/4885SMN1; SMN2 3448/4885TRPV1 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.