SCHEMBL100248

SCHEMBL100248

FC(F)(F)c1cccc(C#CC2=NOC3(CCC4(CC3)OCCO4)C2)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 10/20 0.37
PTPN1 P18031 2/20 0.34
FFAR1 O14842 1/20 0.34
CHRNB2 P17787 1/20 0.33
CHRNA4 P43681 1/20 0.33
PTGES O14684 1/20 0.32
PTGDR2 Q9Y5Y4 1/20 0.30
EPM2A O95278 1/20 0.30
PTPRC P08575 1/20 0.30
PTPN2 P17706 1/20 0.30
PTPRG P23470 1/20 0.30
ACP1 P24666 1/20 0.30
PTPN6 P29350 1/20 0.30
PTPN7 P35236 1/20 0.30
PTPN9 P43378 1/20 0.30
DUSP3 P51452 1/20 0.30
PTPN11 Q06124 1/20 0.30
PTPN13 Q12923 1/20 0.30
DUSP22 Q9NRW4 1/20 0.30
CDC14A Q9UNH5 1/20 0.30

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
SCHEMBL100557 0.89
SCHEMBL101131 0.85 GRM5 (0.38) GRM5
SCHEMBL101128 0.84 GRM5 (0.40) GRM5FFAR1
SCHEMBL101315 0.84 GRM5 (0.34) GRM5FFAR1
SCHEMBL100619 0.83 GRM5 (0.39) GRM5FFAR1
SCHEMBL137892 0.82 GRM5 (0.33) GRM5
SCHEMBL100640 0.80 POLB (0.31)
SCHEMBL100550 0.80 GRM5 (0.40) GRM5FFAR1
SCHEMBL101103 0.80 PIK3CA (0.30)
SCHEMBL140430 0.79 GRM5 (0.35) GRM5

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 9 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-8580962-B2 Spiroheterocyclic compounds as mGlu5 antagonists RECORDATI IRELAND LTD. (IT) 2013-11-12 US disclosed
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
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 1/4885PTPN1 2748/4885FFAR1 425/4885

“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.