SCHEMBL3416458

SCHEMBL3416458

COc1ccc(C(=O)N2Cc3ccccc3C2)cc1C#Cc1ccccn1

nearest known ligand 0.72

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 1/20 0.50
HSP90B1 P14625 1/20 0.47
TRAP1 Q12931 1/20 0.47
PTGDR2 Q9Y5Y4 1/20 0.44
NPC1 O15118 1/20 0.44
HSP90AA1 P07900 1/20 0.43
ALDH1A1 P00352 1/20 0.43
MAPK1 P28482 1/20 0.43

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
SCHEMBL3411127 0.93 GRM5 (0.58) GRM5NPC1ALDH1A1MAPK1
SCHEMBL3411174 0.93 NAMPT (0.46) GRM5HSP90B1TRAP1PTGDR2NPC1
SCHEMBL3411091 0.92 GRM5 (0.44) GRM5HSP90B1TRAP1
SCHEMBL3411184 0.92 NAMPT (0.45) GRM5HSP90B1TRAP1NPC1MAPK1
SCHEMBL3414878 0.92 PTGDR2 (0.46) GRM5PTGDR2NPC1MAPK1
SCHEMBL3411929 0.91 GRM5 (0.52) GRM5NPC1MAPK1
SCHEMBL3412283 0.91 HSP90B1 (0.48) GRM5HSP90B1TRAP1NPC1
SCHEMBL3414628 0.91 NPC1 (0.44) GRM5HSP90B1TRAP1PTGDR2NPC1
SCHEMBL3412093 0.90 TRAP1 (0.49) GRM5HSP90B1TRAP1PTGDR2NPC1
SCHEMBL3415224 0.90 TRAP1 (0.49) GRM5HSP90B1TRAP1NPC1

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
WO-2010124047-A1 BISARYL ALKYNYLAMIDES AS NEGATIVE ALLOSTERIC MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR 5 (MGLUR5) WYETH LLC (US) 2010-10-28 WO claimed
US-20100273772-A1 Bisaryl Alkynylamides as Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5 (MGLUR5) WYETH LLC (US) 2010-10-28 US claimed
WO-2010124047-A1 BISARYL ALKYNYLAMIDES AS NEGATIVE ALLOSTERIC MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR 5 (MGLUR5) WYETH LLC (US) 2010-10-28 WO disclosed
WO-2010124047-A1 BISARYL ALKYNYLAMIDES AS NEGATIVE ALLOSTERIC MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR 5 (MGLUR5) WYETH LLC (US) 2010-10-28 WO disclosed
US-20100273772-A1 Bisaryl Alkynylamides as Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5 (MGLUR5) WYETH LLC (US) 2010-10-28 US disclosed
US-20100273772-A1 Bisaryl Alkynylamides as Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5 (MGLUR5) WYETH LLC (US) 2010-10-28 US 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 (1 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-20100273772-A1 Bisaryl Alkynylamides as Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5 (MGLUR5) GRM5, GRM1, GRM2 GRM5 1/4885HSP90B1 4653/4885TRAP1 3586/4885

“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.