SCHEMBL505049

SCHEMBL505049

O=C1NCc2cc(C#Cc3ccccc3)ccc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 18/20 1.00
CA12 O43570 1/20 0.53
CA9 Q16790 1/20 0.53
TYRO3 Q06418 1/20 0.47
NTRK2 Q16620 1/20 0.47
CLK4 Q9HAZ1 1/20 0.47
DYRK1B Q9Y463 1/20 0.47

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
SCHEMBL505100 0.85 GRM5 (1.00) GRM5CA12CA9CLK4
SCHEMBL504253 0.84 GRM5 (1.00) GRM5
SCHEMBL504639 0.81 GRM5 (0.76) GRM5CA12CA9CLK4
SCHEMBL2021324 0.78 GRM5 (0.64) GRM5CA12CA9CLK4
SCHEMBL29908235 0.78 GRM5 (0.64) GRM5CA12CA9TYRO3NTRK2
SCHEMBL504344 0.78 GRM5 (0.81) GRM5CA12CA9CLK4
SCHEMBL30722453 0.76 GRM5 (0.61) GRM5CA12CA9CLK4
SCHEMBL19599881 0.75 GRM5 (0.59) GRM5CA12CA9CLK4
SCHEMBL8167297 0.75 CLK4 (0.75) GRM5CA12CA9TYRO3NTRK2
SCHEMBL30041388 0.74 GRM5 (0.58) GRM5CA12CA9CLK4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120028956-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2012-02-02 US disclosed
US-20120028956-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2012-02-02 US disclosed
US-20120028956-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2012-02-02 US disclosed
US-20120028955-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2012-02-02 US disclosed
US-20120028955-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2012-02-02 US disclosed
US-20120028955-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2012-02-02 US disclosed
US-8034806-B2 Bicyclic mGluR5 positive allosteric modulators and methods of making and using same VANDERBILT UNIVERSITY (US) 2011-10-11 US disclosed
US-8034806-B2 Bicyclic mGluR5 positive allosteric modulators and methods of making and using same VANDERBILT UNIVERSITY (US) 2011-10-11 US disclosed
US-8034806-B2 Bicyclic mGluR5 positive allosteric modulators and methods of making and using same VANDERBILT UNIVERSITY (US) 2011-10-11 US disclosed
EP-2162136-A1 BENZAMIDE MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY (US) 2010-03-17 EP disclosed
US-20090270362-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2009-10-29 US disclosed
US-20090270362-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2009-10-29 US disclosed
US-20090270362-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY 2009-10-29 US disclosed
WO-2008151184-A1 BENZAMIDE MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY (US) 2008-12-11 WO disclosed
WO-2008151184-A1 BENZAMIDE MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY (US) 2008-12-11 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-20120028955-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME GRM5, GRIK5, GRM1 GRM5 1/4885CA12 4653/4885CA9 4753/4885
US-20120028956-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME GRM5, GRIK5, GRM1 GRM5 1/4885CA12 4653/4885CA9 4753/4885
US-20090270362-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME GRM5, GRIK5, GRM1 GRM5 1/4885CA12 4653/4885CA9 4753/4885

“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.