Sugi Predict

Sugi Predict / Compounds / SCHEMBL100550

SCHEMBL100550

SCHEMBL100550

COc1cccc(C#CC2=NOC3(CCC4(CC3)OCCO4)C2)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GRM5 P41594 4/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ CA12 O43570 2/20 0.38
▸ CA1 P00915 2/20 0.38
▸ CA2 P00918 2/20 0.38
▸ CA9 Q16790 2/20 0.38
▸ ALDH1A1 P00352 2/20 0.37
▸ NPC1 O15118 1/20 0.37
▸ HTT P42858 1/20 0.37
▸ RAB9A P51151 1/20 0.37
▸ KDM4E B2RXH2 1/20 0.35
▸ CYP1A2 P05177 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ HPGD P15428 1/20 0.35
▸ CASP1 P29466 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ CASP7 P55210 1/20 0.35

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
SCHEMBL101128 0.86 GRM5 (0.40) GRM5HAO1FFAR1
SCHEMBL100619 0.85 GRM5 (0.39) GRM5SMN1; SMN2ALDH1A1NPC1RAB9A
SCHEMBL101315 0.84 GRM5 (0.34) GRM5FFAR1
SCHEMBL101131 0.83 GRM5 (0.38) GRM5CA12CA1CA2CA9
SCHEMBL136095 0.83 GRM5 (0.36) GRM5
SCHEMBL100640 0.82 POLB (0.31) ALDH1A1HTT
SCHEMBL137892 0.82 GRM5 (0.33) GRM5ALDH1A1GAAL3MBTL1
SCHEMBL136435 0.81 GRM5 (0.37) GRM5FFAR1
SCHEMBL100248 0.80 GRM5 (0.37) GRM5FFAR1
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 10 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 claimed
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 1/4885SMN1; SMN2 308/4885CA12 2775/4885

“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.