SCHEMBL137586

SCHEMBL137586

Cc1cccc(C#CC2=NOC3(CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)C2)c1

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 9/20 0.44
CYP3A4 P08684 1/20 0.35
POLB P06746 2/20 0.34
ALDH1A1 P00352 4/20 0.34
MAPT P10636 2/20 0.34
MAPK1 P28482 2/20 0.34
TDP1 Q9NUW8 1/20 0.34
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33
CA7 P43166 1/20 0.33
CA9 Q16790 1/20 0.33
LMNA P02545 1/20 0.33
RXFP1 Q9HBX9 1/20 0.33

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
SCHEMBL135962 0.92 GRM5 (0.45) GRM5CYP3A4POLBALDH1A1MAPT
SCHEMBL139285 0.91 GRM5 (0.39) GRM5CYP3A4ALDH1A1LMNA
SCHEMBL137852 0.91 GRM5 (0.43) GRM5CYP3A4POLBALDH1A1MAPT
SCHEMBL134130 0.91 GRM5 (0.42) GRM5CYP3A4POLBALDH1A1MAPT
SCHEMBL135849 0.90 GRM5 (0.39) GRM5CYP3A4ALDH1A1MAPTCA1
SCHEMBL139774 0.88 GRM5 (0.42) GRM5CYP3A4POLBALDH1A1MAPT
SCHEMBL140437 0.86 GRM5 (0.51) GRM5CYP3A4POLBALDH1A1MAPT
SCHEMBL136175 0.86 GRM5 (0.38) GRM5CYP3A4POLBALDH1A1MAPT
SCHEMBL136375 0.86 GRM5 (0.38) GRM5ALDH1A1LMNA
SCHEMBL137515 0.86 GRM5 (0.41) GRM5CYP3A4ALDH1A1

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
US-8580962-B2 Spiroheterocyclic compounds as mGlu5 antagonists RECORDATI IRELAND LTD. (IT) 2013-11-12 US claimed
EP-2590985-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS Recordati Ireland Limited (IE) 2013-05-15 EP claimed
US-20120059015-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS RECORDATI IRELAND LTD. (IT) 2012-03-08 US claimed
WO-2012004400-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2012-01-12 WO claimed
US-8580962-B2 Spiroheterocyclic compounds as mGlu5 antagonists RECORDATI IRELAND LTD. (IT) 2013-11-12 US disclosed
US-20120059015-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS RECORDATI IRELAND LTD. (IT) 2012-03-08 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-20120059015-A1 NOVEL SPIROHETEROCYCLIC COMPOUNDS AS MGLU5 ANTAGONISTS GRM5, GPR65, GRIK5 GRM5 1/4885CYP3A4 3928/4885POLB 4532/4885

“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.