SCHEMBL990045

SCHEMBL990045

CC(=O)NC1CCCC(O)(C#Cc2cccc(F)c2)C1

nearest known ligand 0.54

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 16/20 0.54
ALDH1A1 P00352 1/20 0.41
CYP2C19 P33261 1/20 0.39

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
SCHEMBL4880266 0.90 GRM5 (0.53) GRM5
SCHEMBL990246 0.89 GRM5 (0.58) GRM5
SCHEMBL990750 0.88 GRM5 (0.56) GRM5
SCHEMBL990042 0.86 GRM5 (0.52) GRM5
SCHEMBL5741401 0.86 GRM5 (0.52) GRM5
SCHEMBL3971263 0.85 GRM5 (0.58) GRM5CYP2C19
SCHEMBL990085 0.85 GRM5 (0.58) GRM5CYP2C19
SCHEMBL990810 0.83 ALDH1A1 (0.48) GRM5ALDH1A1
SCHEMBL990781 0.83 ALDH1A1 (0.48) GRM5ALDH1A1
SCHEMBL990890 0.82 GRM5 (0.47) 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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1453512-B1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY NOVARTIS AG (CH) 2006-05-31 EP claimed
EP-2211859-B1 METABOTROPIC GLUTAMATE RECEPTOR MODULATORS FOR THE TREATMENT OF PARKINSON'S DISEASE NOVARTIS AG (CH) 2016-01-06 EP disclosed
US-20150272929-A1 ORGANIC COMPOUNDS UMBRICHT DANIEL (CH) 2015-10-01 US disclosed
EP-2826478-A1 COMBINATIONS COMPRISING MGLUR MODULATORS FOR THE TREATMENT OF PARKINSON'S DISEASE Novartis AG (CH) 2015-01-21 EP disclosed
US-20140194423-A1 COMBINATION PRODUCTS GOMEZ-MANCILLA BALTAZAR (CH) 2014-07-10 US disclosed
US-20140187600-A1 USE OF METABOTROPIC GLUTAMATE RECEPTORS GLATTHAR RALF (DE) 2014-07-03 US disclosed
US-8703809-B2 Combination products NOVARTIS AG (CH) 2014-04-22 US disclosed
US-20130331568-A1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY NOVARTIS AG (CH) 2013-12-12 US disclosed
US-8536229-B2 Acetylene derivatives having MGluR 5 antagonistic activity NOVARTIS AG (CH) 2013-09-17 US disclosed
US-20130052644-A1 Predictive Markers Useful in the Treatment of Fragile X Syndrome (FXS) NOVARTIS AG (CH) 2013-02-28 US disclosed
US-20100041641-A1 USES OF METABOTROPIC GLUTAMATE RECEPTORS RALF GLATTHAR 2010-02-18 US disclosed
WO-2009047296-A2 METABOTROPIC GLUTAMATE RECEPTOR MODULATORS FOR THE TREATMENT OP PARKINSON'S DISEASE NOVARTIS AG (CH) 2009-04-16 WO disclosed
WO-2009047303-A2 METABOTROPIC GLUTAMATE RECEPTOR MODULATORS FOR THE TREATMENT OF PERVASIVE DEVELOPMENTAL DISORDER NOVARTIS AG (CH) 2009-04-16 WO disclosed
US-20080207749-A1 Use of Mglur5 (Esp. Afq056) in Gi (Esp.Gerd) NOVARTIS AG 2008-08-28 US disclosed
US-20080146647-A1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY NOVARTIS AG (CH) 2008-06-19 US disclosed
EP-1915147-A1 USE OF MGLUR5 (ESP. AFQ056) IN GI (ESP. GERD) Novartis AG (CH) 2008-04-30 EP disclosed
US-7348353-B2 Acetylene derivatives having mGluR 5 antagonistic activity NOVARTIS AG (CH) 2008-03-25 US disclosed
WO-2007006530-A1 USE OF MGLUR5 (ESP. AFQ056) IN GI (ESP. GERD) NOVARTIS AG (CH) 2007-01-18 WO disclosed
EP-1453512-B1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY NOVARTIS AG (CH) 2006-05-31 EP disclosed
US-20050065191-A1 Acetylene derivatives having mglur 5 antagonistic activity NOVARTIS AG (CH) 2005-03-24 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 (8 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-20130331568-A1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY GRM5, GRM1, GRIK5 GRM5 1/4885ALDH1A1 1423/4885CYP2C19 3370/4885
US-20100041641-A1 USES OF METABOTROPIC GLUTAMATE RECEPTORS GRM5, GRM2, GRM1 GRM5 1/4885ALDH1A1 4204/4885CYP2C19 4591/4885
US-20080146647-A1 ACETYLENE DERIVATIVES HAVING MGLUR 5 ANTAGONISTIC ACTIVITY GRM5, GRIK5, GRM1 GRM5 1/4885ALDH1A1 1400/4885CYP2C19 3407/4885
US-20050065191-A1 Acetylene derivatives having mglur 5 antagonistic activity GRM5, GRM1, GRM2 GRM5 1/4885ALDH1A1 1205/4885CYP2C19 3097/4885
US-20140187600-A1 USE OF METABOTROPIC GLUTAMATE RECEPTORS GRM5, GRM1, GRM2 GRM5 1/4885ALDH1A1 4203/4885CYP2C19 4502/4885
US-20080207749-A1 Use of Mglur5 (Esp. Afq056) in Gi (Esp.Gerd) GRM5, GRIK5, GPR55 GRM5 1/4885ALDH1A1 2606/4885CYP2C19 2021/4885
US-20150272929-A1 ORGANIC COMPOUNDS GRM5, GRM2, GRM4 GRM5 1/4885ALDH1A1 2507/4885CYP2C19 3167/4885
US-20140194423-A1 COMBINATION PRODUCTS GRM5, GRM2, GRM1 GRM5 1/4885ALDH1A1 1273/4885CYP2C19 2768/4885

“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.