SCHEMBL3640449

SCHEMBL3640449

O=C(C#Cc1ccccc1)C1CCN(c2ncccc2[N+](=O)[O-])CC1

nearest known ligand 0.70

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 8/20 0.70
ALDH1A1 P00352 5/20 0.68
MAPT P10636 3/20 0.68
CYP1A2 P05177 2/20 0.54
CYP2C9 P11712 2/20 0.54
CYP2C19 P33261 1/20 0.54
LMNA P02545 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.51
L3MBTL1 Q9Y468 1/20 0.49
MAPK1 P28482 1/20 0.47
MALT1 Q9UDY8 1/20 0.45

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
SCHEMBL3644034 0.88 GRM5 (0.66) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL12124656 0.85 GRM5 (0.67) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL3642398 0.83 ALDH1A1 (0.78) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL6210805 0.81 ALDH1A1 (1.00) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL12124637 0.81 GRM5 (0.62) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL13201384 0.81 GRM5 (0.62) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL3809303 0.80 GRM5 (0.56) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL3639130 0.80 GRM5 (0.70) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL12639914 0.79 ALDH1A1 (0.72) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL2078675 0.79 MAPT (0.72) GRM5ALDH1A1MAPTCYP1A2CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8518916-B2 Heterocyclic derivatives as M-GLU5 antagonists RECORDATI IRELAND LIMITED (IE) 2013-08-27 US claimed
CN-101821256-A Novel heterocyclic compounds as mGlu5 antagonists RECORDATI IRELAND LTD 2010-09-01 CN claimed
EP-2178858-A1 NOVEL HETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS Recordati Ireland Limited (IE) 2010-04-28 EP claimed
US-20090042841-A1 NOVEL HETEROCYCLIC DERIVATIVES AS M-GLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2009-02-12 US claimed
WO-2009015897-A1 NOVEL HETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2009-02-05 WO claimed
US-8518916-B2 Heterocyclic derivatives as M-GLU5 antagonists RECORDATI IRELAND LIMITED (IE) 2013-08-27 US disclosed
CN-101821256-A Novel heterocyclic compounds as mGlu5 antagonists RECORDATI IRELAND LTD 2010-09-01 CN disclosed
EP-2178858-A1 NOVEL HETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS Recordati Ireland Limited (IE) 2010-04-28 EP disclosed
US-20090042841-A1 NOVEL HETEROCYCLIC DERIVATIVES AS M-GLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2009-02-12 US disclosed
WO-2009015897-A1 NOVEL HETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2009-02-05 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 (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-20090042841-A1 NOVEL HETEROCYCLIC DERIVATIVES AS M-GLU5 ANTAGONISTS GRM5, GRIK5, GRM3 GRM5 1/4885ALDH1A1 3393/4885MAPT 1249/4885

“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.