SCHEMBL3414822

SCHEMBL3414822

O=C(c1ccc(C(F)(F)F)c(C#Cc2ccccn2)c1)N1CCc2ncccc2C1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 2/20 0.49
KIT P10721 2/20 0.46
RIPK1 Q13546 1/20 0.40
HSP90AA1 P07900 1/20 0.40
HSP90AB1 P08238 1/20 0.40
NTRK1 P04629 1/20 0.39
KDM4E B2RXH2 1/20 0.39
HPGD P15428 2/20 0.39
ALDH1A1 P00352 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
HSD11B1 P28845 1/20 0.38
NAMPT P43490 1/20 0.38

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
SCHEMBL3414781 0.93 GRM5 (0.49) GRM5KITRIPK1HSP90AA1HSP90AB1
SCHEMBL3411310 0.92 KIT (0.44) GRM5KITHSP90AA1HSP90AB1HSD11B1
SCHEMBL3413088 0.92 GRM5 (0.58) GRM5KITHSP90AA1HSP90AB1KDM4E
SCHEMBL3413220 0.89 KIT (0.44) GRM5KITHSP90AB1NTRK1HPGD
SCHEMBL3414919 0.89 GRM5 (0.50) GRM5KITHSP90AA1HSP90AB1
SCHEMBL3411237 0.87 KIT (0.52) GRM5KITRIPK1HSP90AA1HSP90AB1
SCHEMBL3413915 0.86 GRM5 (0.46) GRM5KITHSP90AA1HSP90AB1HPGD
SCHEMBL3412248 0.86 GRM5 (0.48) GRM5KITRIPK1HSP90AB1KDM4E
SCHEMBL3414939 0.85 NAMPT (0.47) GRM5KITHSP90AA1HSP90AB1KDM4E
SCHEMBL3410361 0.85 GRM5 (0.51) GRM5KITHSP90AA1HSP90AB1KDM4E

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 4 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
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 1/4885KIT 4672/4885RIPK1 1191/4885

“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.