Sugi Predict

Sugi Predict / Compounds / SCHEMBL504310

SCHEMBL504310

SCHEMBL504310

O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CCN1CCC(O)CC1

nearest known ligand 0.78

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ GRM5 P41594 10/20 0.78
▸ HRH3 Q9Y5N1 7/20 0.54
▸ ITGB3 P05106 1/20 0.50
▸ ITGA2B P08514 1/20 0.50
▸ DRD2 P14416 2/20 0.46
▸ DRD4 P21917 2/20 0.46
▸ DRD3 P35462 2/20 0.46

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
SCHEMBL10190619 0.89 GRM5 (0.78) GRM5HRH3ITGB3ITGA2BDRD2
SCHEMBL504328 0.88 GRM5 (1.00) GRM5HRH3
SCHEMBL8167492 0.87 GRM5 (0.59) GRM5HRH3ITGB3ITGA2B
SCHEMBL10190617 0.87 GRM5 (0.93) GRM5HRH3
SCHEMBL504287 0.86 GRM5 (1.00) GRM5HRH3ITGB3ITGA2BDRD2
SCHEMBL10242676 0.84 HRH3 (0.77) HRH3
SCHEMBL505037 0.83 GRM5 (0.64) GRM5ITGB3ITGA2B
SCHEMBL504529 0.81 GRM5 (1.00) GRM5HRH3ITGB3ITGA2BDRD2
SCHEMBL503353 0.80 GRM5 (1.00) GRM5HRH3ITGB3ITGA2B
SCHEMBL8160759 0.79 GRM5 (1.00) GRM5HRH3ITGB3ITGA2BDRD2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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-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-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

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 1/4885HRH3 838/4885ITGB3 4725/4885
US-20120028956-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME GRM5, GRIK5, GRM1 GRM5 1/4885HRH3 838/4885ITGB3 4725/4885
US-20090270362-A1 BICYCLIC MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME GRM5, GRIK5, GRM1 GRM5 1/4885HRH3 838/4885ITGB3 4725/4885

“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.