SCHEMBL138849

SCHEMBL138849

Cc1cccc(C#CC=O)c1

nearest known ligand 0.50

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 9/20 0.50
CYP1A2 P05177 1/20 0.45
CYP3A4 P08684 1/20 0.45
FFAR1 O14842 4/20 0.44
ACHE P22303 1/20 0.42
CA12 O43570 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA9 Q16790 1/20 0.41
FFAR4 Q5NUL3 1/20 0.40
HTT P42858 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37

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
SCHEMBL30469481 0.80 GRM5 (0.69) GRM5FFAR1ACHECA12CA1
SCHEMBL30469478 0.80 GRM5 (0.69) GRM5FFAR1ACHECA12CA1
SCHEMBL4562089 0.80 GRM5 (0.69) GRM5FFAR1ACHECA12CA1
SCHEMBL3154822 0.77 GRM5 (0.47) GRM5CYP1A2CYP3A4FFAR1ACHE
SCHEMBL14418971 0.77 FFAR1 (0.49) GRM5CYP1A2CYP3A4FFAR1FFAR4
SCHEMBL7132620 0.76 GRM5 (0.59) GRM5FFAR1ACHECA12CA1
SCHEMBL96225 0.76
SCHEMBL19128668 0.76 ALDH1A1 (0.45) GRM5CA1CA2CA9SMN1; SMN2
SCHEMBL1431909 0.76 CA12 (0.50) GRM5CYP3A4CA12CA1CA2
SCHEMBL136231 0.76 KCNH2 (0.49) GRM5CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2590985-B1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS RECORDATI IRELAND LTD (IE) 2014-05-14 EP disclosed
US-8580962-B2 Spiroheterocyclic compounds as mGlu5 antagonists RECORDATI IRELAND LTD. (IT) 2013-11-12 US disclosed
EP-2590985-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS Recordati Ireland Limited (IE) 2013-05-15 EP disclosed
US-20120059015-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS RECORDATI IRELAND LTD. (IT) 2012-03-08 US disclosed
WO-2012004400-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2012-01-12 WO disclosed
EP-1753719-B1 SUBSTITUTED PYRROLIDINE-2-ONES NOVARTIS AG (CH) 2010-03-03 EP disclosed
US-20070172421-A1 Substituted pyrrolidine-2-ones NOVARTIS AG (CH) 2007-07-26 US disclosed
EP-1753719-A1 SUBSTITUTED PYRROLIDINE-2-ONES Novartis AG (CH) 2007-02-21 EP disclosed
WO-2005118535-A1 SUBSTITUTED PYRROLIDINE-2-ONES NOVARTIS AG (CH) 2005-12-15 WO disclosed
US-5234946-A Anticholesterol, antilipemic BANYU PHARMACEUTICAL CO., LTD. (JP) 1993-08-10 US disclosed
EP-0395768-A1 SUBSTITUTED ALLYLAMINE DERIVATIVES, PROCESS FOR THEIR PREPARATION AND THEIR USE BANYU PHARMACEUTICAL CO., LTD. (JP) 1990-11-07 EP 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 (2 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-20070172421-A1 Substituted pyrrolidine-2-ones PRLHR, EPOR, FLT1 GRM5 2378/4885CYP1A2 217/4885CYP3A4 246/4885
US-20120059015-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS GRM5, GPR65, GRIK5 GRM5 1/4885CYP1A2 3174/4885CYP3A4 3928/4885

“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.